1-[3-(dibutylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[3-(diethylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-(dimethylamino)ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-[di(propan-2-yl)amino]ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(3-morpholin-4-ylpropyl)thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-pyrrolidin-1-ylethyl)thiourea

C196H249N41O25S8 — CID 159279735

IUPAC1-[3-(dibutylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[3-(diethylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-(dimethylamino)ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-[di(propan-2-yl)amino]ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(3-morpholin-4-ylpropyl)thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-pyrrolidin-1-ylethyl)thiourea
SMILESCCCCN(CCCC)CCCNC(=S)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1.CCN(CC)CCCNC(=S)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1.COc1cc2ncnc(Oc3ccc(NC(=S)NCCCN4CCCCC4C)cc3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=S)NCCCN4CCN(C)CC4)cc3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=S)NCCCN4CCOCC4)cc3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=S)NCCN(C(C)C)C(C)C)cc3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=S)NCCN(C)C)cc3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=S)NCCN4CCCC4)cc3)c2cc1OC
InChIInChI=1S/C28H39N5O3S.C26H33N5O3S.C25H32N6O3S.C25H33N5O3S.C24H29N5O4S.C24H31N5O3S.C23H27N5O3S.C21H25N5O3S/c1-5-7-15-33(16-8-6-2)17-9-14-29-28(37)32-21-10-12-22(13-11-21)36-27-23-18-25(34-3)26(35-4)19-24(23)30-20-31-27;1-18-7-4-5-13-31(18)14-6-12-27-26(35)30-19-8-10-20(11-9-19)34-25-21-15-23(32-2)24(33-3)16-22(21)28-17-29-25;1-30-11-13-31(14-12-30)10-4-9-26-25(35)29-18-5-7-19(8-6-18)34-24-20-15-22(32-2)23(33-3)16-21(20)27-17-28-24;1-16(2)30(17(3)4)12-11-26-25(34)29-18-7-9-19(10-8-18)33-24-20-13-22(31-5)23(32-6)14-21(20)27-15-28-24;1-30-21-14-19-20(15-22(21)31-2)26-16-27-23(19)33-18-6-4-17(5-7-18)28-24(34)25-8-3-9-29-10-12-32-13-11-29;1-5-29(6-2)13-7-12-25-24(33)28-17-8-10-18(11-9-17)32-23-19-14-21(30-3)22(31-4)15-20(19)26-16-27-23;1-29-20-13-18-19(14-21(20)30-2)25-15-26-22(18)31-17-7-5-16(6-8-17)27-23(32)24-9-12-28-10-3-4-11-28;1-26(2)10-9-22-21(30)25-14-5-7-15(8-6-14)29-20-16-11-18(27-3)19(28-4)12-17(16)23-13-24-20/h10-13,18-20H,5-9,14-17H2,1-4H3,(H2,29,32,37);8-11,15-18H,4-7,12-14H2,1-3H3,(H2,27,30,35);5-8,15-17H,4,9-14H2,1-3H3,(H2,26,29,35);7-10,13-17H,11-12H2,1-6H3,(H2,26,29,34);4-7,14-16H,3,8-13H2,1-2H3,(H2,25,28,34);8-11,14-16H,5-7,12-13H2,1-4H3,(H2,25,28,33);5-8,13-15H,3-4,9-12H2,1-2H3,(H2,24,27,32);5-8,11-13H,9-10H2,1-4H3,(H2,22,25,30)
InChIKeyKYTLSRUIUYYNMN-UHFFFAOYSA-N
MW3835.95 g/mol
LogP34.23
Rot. Bonds79

About 1-[3-(dibutylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[3-(diethylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-(dimethylamino)ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-[di(propan-2-yl)amino]ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(3-morpholin-4-ylpropyl)thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-pyrrolidin-1-ylethyl)thiourea

1-[3-(dibutylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[3-(diethylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-(dimethylamino)ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-[di(propan-2-yl)amino]ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(3-morpholin-4-ylpropyl)thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-pyrrolidin-1-ylethyl)thiourea (PubChem CID 159279735) has the molecular formula C196H249N41O25S8 and a molecular weight of 3835.95 g/mol. Its IUPAC name is 1-[3-(dibutylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[3-(diethylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-(dimethylamino)ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-[di(propan-2-yl)amino]ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(3-morpholin-4-ylpropyl)thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-pyrrolidin-1-ylethyl)thiourea.

Molecular Properties

Compound Name1-[3-(dibutylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[3-(diethylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-(dimethylamino)ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-[di(propan-2-yl)amino]ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(3-morpholin-4-ylpropyl)thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-pyrrolidin-1-ylethyl)thiourea
PubChem CID159279735
Molecular FormulaC196H249N41O25S8
Molecular Weight3835.95 g/mol
Exact Mass3832.72
IUPAC Name1-[3-(dibutylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[3-(diethylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-(dimethylamino)ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-[di(propan-2-yl)amino]ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(3-morpholin-4-ylpropyl)thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-pyrrolidin-1-ylethyl)thiourea
SMILESCCCCN(CCCC)CCCNC(=S)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1.CCN(CC)CCCNC(=S)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1.COc1cc2ncnc(Oc3ccc(NC(=S)NCCCN4CCCCC4C)cc3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=S)NCCCN4CCN(C)CC4)cc3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=S)NCCCN4CCOCC4)cc3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=S)NCCN(C(C)C)C(C)C)cc3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=S)NCCN(C)C)cc3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=S)NCCN4CCCC4)cc3)c2cc1OC
InChIInChI=1S/C28H39N5O3S.C26H33N5O3S.C25H32N6O3S.C25H33N5O3S.C24H29N5O4S.C24H31N5O3S.C23H27N5O3S.C21H25N5O3S/c1-5-7-15-33(16-8-6-2)17-9-14-29-28(37)32-21-10-12-22(13-11-21)36-27-23-18-25(34-3)26(35-4)19-24(23)30-20-31-27;1-18-7-4-5-13-31(18)14-6-12-27-26(35)30-19-8-10-20(11-9-19)34-25-21-15-23(32-2)24(33-3)16-22(21)28-17-29-25;1-30-11-13-31(14-12-30)10-4-9-26-25(35)29-18-5-7-19(8-6-18)34-24-20-15-22(32-2)23(33-3)16-21(20)27-17-28-24;1-16(2)30(17(3)4)12-11-26-25(34)29-18-7-9-19(10-8-18)33-24-20-13-22(31-5)23(32-6)14-21(20)27-15-28-24;1-30-21-14-19-20(15-22(21)31-2)26-16-27-23(19)33-18-6-4-17(5-7-18)28-24(34)25-8-3-9-29-10-12-32-13-11-29;1-5-29(6-2)13-7-12-25-24(33)28-17-8-10-18(11-9-17)32-23-19-14-21(30-3)22(31-4)15-20(19)26-16-27-23;1-29-20-13-18-19(14-21(20)30-2)25-15-26-22(18)31-17-7-5-16(6-8-17)27-23(32)24-9-12-28-10-3-4-11-28;1-26(2)10-9-22-21(30)25-14-5-7-15(8-6-14)29-20-16-11-18(27-3)19(28-4)12-17(16)23-13-24-20/h10-13,18-20H,5-9,14-17H2,1-4H3,(H2,29,32,37);8-11,15-18H,4-7,12-14H2,1-3H3,(H2,27,30,35);5-8,15-17H,4,9-14H2,1-3H3,(H2,26,29,35);7-10,13-17H,11-12H2,1-6H3,(H2,26,29,34);4-7,14-16H,3,8-13H2,1-2H3,(H2,25,28,34);8-11,14-16H,5-7,12-13H2,1-4H3,(H2,25,28,33);5-8,13-15H,3-4,9-12H2,1-2H3,(H2,24,27,32);5-8,11-13H,9-10H2,1-4H3,(H2,22,25,30)
InChIKeyKYTLSRUIUYYNMN-UHFFFAOYSA-N
XLogP34.23
TPSA658.63 Ų
H-Bond Donors16
H-Bond Acceptors58
Rotatable Bonds79
Heavy Atoms270
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003835.95
LogP ≤ 534.23
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[3-(dibutylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[3-(diethylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-(dimethylamino)ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-[di(propan-2-yl)amino]ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(3-morpholin-4-ylpropyl)thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-pyrrolidin-1-ylethyl)thiourea with MolForge

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Related Compounds

4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide
CID 9828619
N-(1,3-benzodioxol-5-ylmethyl)-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide
CID 9872659
4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide
CID 10119600
4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]piperazine-1-carbothioamide
CID 10120038
4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 10145209
4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide
CID 10187537
4-[6-Methoxy-7-(3-morpholin-4-yl-propoxy)-quinazolin-4-yl]-piperazine-1-carbothioic acid (6-trifluoromethyl-pyridin-3-ylmethyl)-amide
CID 10189022
4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(6-phenyl-3-pyridinyl)methyl]piperazine-1-carbothioamide
CID 10189131
4-[6-Methoxy-7-(3-piperidin-1-yl-propoxy)-quinazolin-4-yl]-piperazine-1-carbothioic acid (pyridin-3-ylmethyl)-amide
CID 10208916
4-[6-(2-methoxyethoxy)-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 10210632
4-[6-Methoxy-7-(2-piperidin-1-yl-ethoxy)-quinazolin-4-yl]-piperazine-1-carbothioic acid (pyridin-3-ylmethyl)-amide
CID 10229841
N-(1,3-benzodioxol-5-ylmethyl)-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide
CID 10231519

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dibutylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[3-(diethylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-(dimethylamino)ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-[di(propan-2-yl)amino]ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(3-morpholin-4-ylpropyl)thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-pyrrolidin-1-ylethyl)thiourea?
The IUPAC name of 1-[3-(dibutylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[3-(diethylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-(dimethylamino)ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-[di(propan-2-yl)amino]ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(3-morpholin-4-ylpropyl)thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-pyrrolidin-1-ylethyl)thiourea (CID 159279735) is 1-[3-(dibutylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[3-(diethylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-(dimethylamino)ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-[di(propan-2-yl)amino]ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(3-morpholin-4-ylpropyl)thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-pyrrolidin-1-ylethyl)thiourea.
What is the SMILES notation for 1-[3-(dibutylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[3-(diethylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-(dimethylamino)ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-[di(propan-2-yl)amino]ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(3-morpholin-4-ylpropyl)thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-pyrrolidin-1-ylethyl)thiourea?
The canonical SMILES for 1-[3-(dibutylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[3-(diethylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-(dimethylamino)ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-[di(propan-2-yl)amino]ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(3-morpholin-4-ylpropyl)thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-pyrrolidin-1-ylethyl)thiourea is CCCCN(CCCC)CCCNC(=S)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1.CCN(CC)CCCNC(=S)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1.COc1cc2ncnc(Oc3ccc(NC(=S)NCCCN4CCCCC4C)cc3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=S)NCCCN4CCN(C)CC4)cc3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=S)NCCCN4CCOCC4)cc3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=S)NCCN(C(C)C)C(C)C)cc3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=S)NCCN(C)C)cc3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=S)NCCN4CCCC4)cc3)c2cc1OC.
What is the InChIKey of 1-[3-(dibutylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[3-(diethylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-(dimethylamino)ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-[di(propan-2-yl)amino]ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(3-morpholin-4-ylpropyl)thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-pyrrolidin-1-ylethyl)thiourea?
The InChIKey is KYTLSRUIUYYNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3S.C26H33N5O3S.C25H32N6O3S.C25H33N5O3S.C24H29N5O4S.C24H31N5O3S.C23H27N5O3S.C21H25N5O3S/c1-5-7-15-33(16-8-6-2)17-9-14-29-28(37)32-21-10-12-22(13-11-21)36-27-23-18-25(34-3)26(35-4)19-24(23)30-20-31-27;1-18-7-4-5-13-31(18)14-6-12-27-26(35)30-19-8-10-20(11-9-19)34-25-21-15-23(32-2)24(33-3)16-22(21)28-17-29-25;1-30-11-13-31(14-12-30)10-4-9-26-25(35)29-18-5-7-19(8-6-18)34-24-20-15-22(32-2)23(33-3)16-21(20)27-17-28-24;1-16(2)30(17(3)4)12-11-26-25(34)29-18-7-9-19(10-8-18)33-24-20-13-22(31-5)23(32-6)14-21(20)27-15-28-24;1-30-21-14-19-20(15-22(21)31-2)26-16-27-23(19)33-18-6-4-17(5-7-18)28-24(34)25-8-3-9-29-10-12-32-13-11-29;1-5-29(6-2)13-7-12-25-24(33)28-17-8-10-18(11-9-17)32-23-19-14-21(30-3)22(31-4)15-20(19)26-16-27-23;1-29-20-13-18-19(14-21(20)30-2)25-15-26-22(18)31-17-7-5-16(6-8-17)27-23(32)24-9-12-28-10-3-4-11-28;1-26(2)10-9-22-21(30)25-14-5-7-15(8-6-14)29-20-16-11-18(27-3)19(28-4)12-17(16)23-13-24-20/h10-13,18-20H,5-9,14-17H2,1-4H3,(H2,29,32,37);8-11,15-18H,4-7,12-14H2,1-3H3,(H2,27,30,35);5-8,15-17H,4,9-14H2,1-3H3,(H2,26,29,35);7-10,13-17H,11-12H2,1-6H3,(H2,26,29,34);4-7,14-16H,3,8-13H2,1-2H3,(H2,25,28,34);8-11,14-16H,5-7,12-13H2,1-4H3,(H2,25,28,33);5-8,13-15H,3-4,9-12H2,1-2H3,(H2,24,27,32);5-8,11-13H,9-10H2,1-4H3,(H2,22,25,30).
What are the key properties of 1-[3-(dibutylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[3-(diethylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-(dimethylamino)ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-[di(propan-2-yl)amino]ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(3-morpholin-4-ylpropyl)thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-pyrrolidin-1-ylethyl)thiourea?
1-[3-(dibutylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[3-(diethylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-(dimethylamino)ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-[di(propan-2-yl)amino]ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(3-morpholin-4-ylpropyl)thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-pyrrolidin-1-ylethyl)thiourea has a molecular weight of 3835.95 g/mol, XLogP of 34.23, 79 rotatable bonds, 16 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dibutylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[3-(diethylamino)propyl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-(dimethylamino)ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-[di(propan-2-yl)amino]ethyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(3-morpholin-4-ylpropyl)thiourea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-pyrrolidin-1-ylethyl)thiourea is sourced from PubChem (CID 159279735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).