1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(4-chloro-3-isoquinolin-1-ylphenyl)thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(dimethylamino)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea

C137H131Cl5N22O2S5 — CID 158430128

IUPAC1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(4-chloro-3-isoquinolin-1-ylphenyl)thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(dimethylamino)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea
SMILESCC(=O)N1CCN(Cc2ccc(NC(=S)Nc3ccc(Cl)c(-c4nccc5ccccc45)c3)cc2)CC1.CN(C)Cc1ccc(NC(=S)Nc2ccc(Cl)c(-c3nccc4ccccc34)c2)cc1.CN1CCN(Cc2ccc(NC(=S)Nc3ccc(Cl)c(-c4nccc5ccccc45)c3)cc2)CC1.S=C(Nc1ccc(CN2CCCCC2)cc1)Nc1ccc(Cl)c(-c2nccc3ccccc23)c1.S=C(Nc1ccc(CN2CCOCC2)cc1)Nc1ccc(Cl)c(-c2nccc3ccccc23)c1
InChIInChI=1S/C29H28ClN5OS.C28H28ClN5S.C28H27ClN4S.C27H25ClN4OS.C25H23ClN4S/c1-20(36)35-16-14-34(15-17-35)19-21-6-8-23(9-7-21)32-29(37)33-24-10-11-27(30)26(18-24)28-25-5-3-2-4-22(25)12-13-31-28;1-33-14-16-34(17-15-33)19-20-6-8-22(9-7-20)31-28(35)32-23-10-11-26(29)25(18-23)27-24-5-3-2-4-21(24)12-13-30-27;29-26-13-12-23(18-25(26)27-24-7-3-2-6-21(24)14-15-30-27)32-28(34)31-22-10-8-20(9-11-22)19-33-16-4-1-5-17-33;28-25-10-9-22(17-24(25)26-23-4-2-1-3-20(23)11-12-29-26)31-27(34)30-21-7-5-19(6-8-21)18-32-13-15-33-16-14-32;1-30(2)16-17-7-9-19(10-8-17)28-25(31)29-20-11-12-23(26)22(15-20)24-21-6-4-3-5-18(21)13-14-27-24/h2-13,18H,14-17,19H2,1H3,(H2,32,33,37);2-13,18H,14-17,19H2,1H3,(H2,31,32,35);2-3,6-15,18H,1,4-5,16-17,19H2,(H2,31,32,34);1-12,17H,13-16,18H2,(H2,30,31,34);3-15H,16H2,1-2H3,(H2,28,29,31)
InChIKeyHBOAHBUWQMNOII-UHFFFAOYSA-N
MW2455.31 g/mol
LogP32.11
Rot. Bonds25

About 1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(4-chloro-3-isoquinolin-1-ylphenyl)thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(dimethylamino)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea

1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(4-chloro-3-isoquinolin-1-ylphenyl)thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(dimethylamino)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea (PubChem CID 158430128) has the molecular formula C137H131Cl5N22O2S5 and a molecular weight of 2455.31 g/mol. Its IUPAC name is 1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(4-chloro-3-isoquinolin-1-ylphenyl)thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(dimethylamino)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(4-chloro-3-isoquinolin-1-ylphenyl)thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(dimethylamino)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea
PubChem CID158430128
Molecular FormulaC137H131Cl5N22O2S5
Molecular Weight2455.31 g/mol
Exact Mass2450.79
IUPAC Name1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(4-chloro-3-isoquinolin-1-ylphenyl)thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(dimethylamino)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea
SMILESCC(=O)N1CCN(Cc2ccc(NC(=S)Nc3ccc(Cl)c(-c4nccc5ccccc45)c3)cc2)CC1.CN(C)Cc1ccc(NC(=S)Nc2ccc(Cl)c(-c3nccc4ccccc34)c2)cc1.CN1CCN(Cc2ccc(NC(=S)Nc3ccc(Cl)c(-c4nccc5ccccc45)c3)cc2)CC1.S=C(Nc1ccc(CN2CCCCC2)cc1)Nc1ccc(Cl)c(-c2nccc3ccccc23)c1.S=C(Nc1ccc(CN2CCOCC2)cc1)Nc1ccc(Cl)c(-c2nccc3ccccc23)c1
InChIInChI=1S/C29H28ClN5OS.C28H28ClN5S.C28H27ClN4S.C27H25ClN4OS.C25H23ClN4S/c1-20(36)35-16-14-34(15-17-35)19-21-6-8-23(9-7-21)32-29(37)33-24-10-11-27(30)26(18-24)28-25-5-3-2-4-22(25)12-13-31-28;1-33-14-16-34(17-15-33)19-20-6-8-22(9-7-20)31-28(35)32-23-10-11-26(29)25(18-23)27-24-5-3-2-4-21(24)12-13-30-27;29-26-13-12-23(18-25(26)27-24-7-3-2-6-21(24)14-15-30-27)32-28(34)31-22-10-8-20(9-11-22)19-33-16-4-1-5-17-33;28-25-10-9-22(17-24(25)26-23-4-2-1-3-20(23)11-12-29-26)31-27(34)30-21-7-5-19(6-8-21)18-32-13-15-33-16-14-32;1-30(2)16-17-7-9-19(10-8-17)28-25(31)29-20-11-12-23(26)22(15-20)24-21-6-4-3-5-18(21)13-14-27-24/h2-13,18H,14-17,19H2,1H3,(H2,32,33,37);2-13,18H,14-17,19H2,1H3,(H2,31,32,35);2-3,6-15,18H,1,4-5,16-17,19H2,(H2,31,32,34);1-12,17H,13-16,18H2,(H2,30,31,34);3-15H,16H2,1-2H3,(H2,28,29,31)
InChIKeyHBOAHBUWQMNOII-UHFFFAOYSA-N
XLogP32.11
TPSA233.73 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002455.31
LogP ≤ 532.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(4-chloro-3-isoquinolin-1-ylphenyl)thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(dimethylamino)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea with MolForge

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Related Compounds

1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea
CID 89411044
N-[3-[(4-chloro-3-isoquinolin-1-ylphenyl)carbamothioylamino]phenyl]acetamide
CID 89113603
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide
CID 70933529
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide
CID 90118058
2-[(2-chlorophenyl)methyl-methylamino]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 26623732
N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide
CID 70933654
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide
CID 90129976
N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 979219
N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 70933679
N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,6-dimethylpyridine-3-carboxamide
CID 70933882
1-(3-ethylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea
CID 4152907
N-[4-[(dimethylamino)methyl]phenyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide;N-[4-(morpholin-4-ylmethyl)phenyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide;N-[4-(piperidin-1-ylmethyl)phenyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide;5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole-3-carboxamide
CID 160681603

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(4-chloro-3-isoquinolin-1-ylphenyl)thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(dimethylamino)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea?
The IUPAC name of 1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(4-chloro-3-isoquinolin-1-ylphenyl)thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(dimethylamino)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea (CID 158430128) is 1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(4-chloro-3-isoquinolin-1-ylphenyl)thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(dimethylamino)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(4-chloro-3-isoquinolin-1-ylphenyl)thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(dimethylamino)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea?
The canonical SMILES for 1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(4-chloro-3-isoquinolin-1-ylphenyl)thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(dimethylamino)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea is CC(=O)N1CCN(Cc2ccc(NC(=S)Nc3ccc(Cl)c(-c4nccc5ccccc45)c3)cc2)CC1.CN(C)Cc1ccc(NC(=S)Nc2ccc(Cl)c(-c3nccc4ccccc34)c2)cc1.CN1CCN(Cc2ccc(NC(=S)Nc3ccc(Cl)c(-c4nccc5ccccc45)c3)cc2)CC1.S=C(Nc1ccc(CN2CCCCC2)cc1)Nc1ccc(Cl)c(-c2nccc3ccccc23)c1.S=C(Nc1ccc(CN2CCOCC2)cc1)Nc1ccc(Cl)c(-c2nccc3ccccc23)c1.
What is the InChIKey of 1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(4-chloro-3-isoquinolin-1-ylphenyl)thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(dimethylamino)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea?
The InChIKey is HBOAHBUWQMNOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5OS.C28H28ClN5S.C28H27ClN4S.C27H25ClN4OS.C25H23ClN4S/c1-20(36)35-16-14-34(15-17-35)19-21-6-8-23(9-7-21)32-29(37)33-24-10-11-27(30)26(18-24)28-25-5-3-2-4-22(25)12-13-31-28;1-33-14-16-34(17-15-33)19-20-6-8-22(9-7-20)31-28(35)32-23-10-11-26(29)25(18-23)27-24-5-3-2-4-21(24)12-13-30-27;29-26-13-12-23(18-25(26)27-24-7-3-2-6-21(24)14-15-30-27)32-28(34)31-22-10-8-20(9-11-22)19-33-16-4-1-5-17-33;28-25-10-9-22(17-24(25)26-23-4-2-1-3-20(23)11-12-29-26)31-27(34)30-21-7-5-19(6-8-21)18-32-13-15-33-16-14-32;1-30(2)16-17-7-9-19(10-8-17)28-25(31)29-20-11-12-23(26)22(15-20)24-21-6-4-3-5-18(21)13-14-27-24/h2-13,18H,14-17,19H2,1H3,(H2,32,33,37);2-13,18H,14-17,19H2,1H3,(H2,31,32,35);2-3,6-15,18H,1,4-5,16-17,19H2,(H2,31,32,34);1-12,17H,13-16,18H2,(H2,30,31,34);3-15H,16H2,1-2H3,(H2,28,29,31).
What are the key properties of 1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(4-chloro-3-isoquinolin-1-ylphenyl)thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(dimethylamino)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea?
1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(4-chloro-3-isoquinolin-1-ylphenyl)thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(dimethylamino)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea has a molecular weight of 2455.31 g/mol, XLogP of 32.11, 25 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(4-chloro-3-isoquinolin-1-ylphenyl)thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(dimethylamino)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea;1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea is sourced from PubChem (CID 158430128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).