1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(2-methoxy-5-methylphenyl)thiourea

C25H36N6OS — CID 87995829

IUPAC1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(2-methoxy-5-methylphenyl)thiourea
SMILESCOc1ccc(C)cc1NC(=S)NC1CCC(Nc2nc3c(c(N(C)C)n2)CCCC3)CC1
InChIInChI=1S/C25H36N6OS/c1-16-9-14-22(32-4)21(15-16)29-25(33)27-18-12-10-17(11-13-18)26-24-28-20-8-6-5-7-19(20)23(30-24)31(2)3/h9,14-15,17-18H,5-8,10-13H2,1-4H3,(H,26,28,30)(H2,27,29,33)
InChIKeyAXIVLEQIKINKBG-UHFFFAOYSA-N
MW468.67 g/mol
LogP4.45
Rot. Bonds6

About 1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(2-methoxy-5-methylphenyl)thiourea

1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(2-methoxy-5-methylphenyl)thiourea (PubChem CID 87995829) has the molecular formula C25H36N6OS and a molecular weight of 468.67 g/mol. Its IUPAC name is 1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(2-methoxy-5-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(2-methoxy-5-methylphenyl)thiourea
PubChem CID87995829
Molecular FormulaC25H36N6OS
Molecular Weight468.67 g/mol
Exact Mass468.27
IUPAC Name1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(2-methoxy-5-methylphenyl)thiourea
SMILESCOc1ccc(C)cc1NC(=S)NC1CCC(Nc2nc3c(c(N(C)C)n2)CCCC3)CC1
InChIInChI=1S/C25H36N6OS/c1-16-9-14-22(32-4)21(15-16)29-25(33)27-18-12-10-17(11-13-18)26-24-28-20-8-6-5-7-19(20)23(30-24)31(2)3/h9,14-15,17-18H,5-8,10-13H2,1-4H3,(H,26,28,30)(H2,27,29,33)
InChIKeyAXIVLEQIKINKBG-UHFFFAOYSA-N
XLogP4.45
TPSA74.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.67
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea
CID 23026847
1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea
CID 23027890
1-(3-chloro-2-methylphenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea
CID 23026617
1-(4-chloro-2-nitrophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea
CID 23026602
1-(2,4-dibromo-6-fluorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea
CID 23027525
2-(2-bromophenyl)-N-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]acetamide
CID 23027406
1-[(3,4-dichlorophenyl)methyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea
CID 23027099
1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(1-phenylethyl)urea
CID 23027071
1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]thiourea
CID 23027635
1-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea
CID 115588071
1-cyclopentyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
CID 87612155
1-N-cyclopropyl-4-N-(2-methoxy-5-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109144779

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(2-methoxy-5-methylphenyl)thiourea?
The IUPAC name of 1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(2-methoxy-5-methylphenyl)thiourea (CID 87995829) is 1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(2-methoxy-5-methylphenyl)thiourea.
What is the SMILES notation for 1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(2-methoxy-5-methylphenyl)thiourea?
The canonical SMILES for 1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(2-methoxy-5-methylphenyl)thiourea is COc1ccc(C)cc1NC(=S)NC1CCC(Nc2nc3c(c(N(C)C)n2)CCCC3)CC1.
What is the InChIKey of 1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(2-methoxy-5-methylphenyl)thiourea?
The InChIKey is AXIVLEQIKINKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6OS/c1-16-9-14-22(32-4)21(15-16)29-25(33)27-18-12-10-17(11-13-18)26-24-28-20-8-6-5-7-19(20)23(30-24)31(2)3/h9,14-15,17-18H,5-8,10-13H2,1-4H3,(H,26,28,30)(H2,27,29,33).
What are the key properties of 1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(2-methoxy-5-methylphenyl)thiourea?
1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(2-methoxy-5-methylphenyl)thiourea has a molecular weight of 468.67 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(2-methoxy-5-methylphenyl)thiourea is sourced from PubChem (CID 87995829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).