1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea

C23H24ClN3O2S2 — CID 4025966

IUPAC1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(C(C)C)cc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O2S2/c1-15(2)17-5-10-19(11-6-17)25-23(30)26-21-9-4-16(3)22(14-21)31(28,29)27-20-12-7-18(24)8-13-20/h4-15,27H,1-3H3,(H2,25,26,30)
InChIKeyQXTNRWMTDOXQFL-UHFFFAOYSA-N
MW474.05 g/mol
LogP6.38
Rot. Bonds6

About 1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea

1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 4025966) has the molecular formula C23H24ClN3O2S2 and a molecular weight of 474.05 g/mol. Its IUPAC name is 1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID4025966
Molecular FormulaC23H24ClN3O2S2
Molecular Weight474.05 g/mol
Exact Mass473.10
IUPAC Name1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(C(C)C)cc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O2S2/c1-15(2)17-5-10-19(11-6-17)25-23(30)26-21-9-4-16(3)22(14-21)31(28,29)27-20-12-7-18(24)8-13-20/h4-15,27H,1-3H3,(H2,25,26,30)
InChIKeyQXTNRWMTDOXQFL-UHFFFAOYSA-N
XLogP6.38
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.05
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea
CID 90145577
1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17283512
1-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 3941719
5-bromo-2-methyl-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 60661360
N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]cyclobutanecarboxamide
CID 9243824
4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)benzamide
CID 4268232
(2S)-2-acetamido-N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-methylbutanamide
CID 26760351
1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90101637
(Z)-N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-2-methylpent-2-enamide
CID 60587416
1-(4-chlorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678524
N-(4-fluorophenyl)-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 6456729
N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-2,6-difluorobenzamide
CID 36772113

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea (CID 4025966) is 1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea is Cc1ccc(NC(=S)Nc2ccc(C(C)C)cc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is QXTNRWMTDOXQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2S2/c1-15(2)17-5-10-19(11-6-17)25-23(30)26-21-9-4-16(3)22(14-21)31(28,29)27-20-12-7-18(24)8-13-20/h4-15,27H,1-3H3,(H2,25,26,30).
What are the key properties of 1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea?
1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 474.05 g/mol, XLogP of 6.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 4025966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).