1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea

C21H20ClN3O2S2 — CID 19678548

IUPAC1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1C
InChIInChI=1S/C21H20ClN3O2S2/c1-14-4-3-5-20(15(14)2)24-21(28)23-17-10-12-19(13-11-17)29(26,27)25-18-8-6-16(22)7-9-18/h3-13,25H,1-2H3,(H2,23,24,28)
InChIKeyWCOKWMZYCNDGBQ-UHFFFAOYSA-N
MW446.00 g/mol
LogP5.57
Rot. Bonds5

About 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea

1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 19678548) has the molecular formula C21H20ClN3O2S2 and a molecular weight of 446.00 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea
PubChem CID19678548
Molecular FormulaC21H20ClN3O2S2
Molecular Weight446.00 g/mol
Exact Mass445.07
IUPAC Name1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1C
InChIInChI=1S/C21H20ClN3O2S2/c1-14-4-3-5-20(15(14)2)24-21(28)23-17-10-12-19(13-11-17)29(26,27)25-18-8-6-16(22)7-9-18/h3-13,25H,1-2H3,(H2,23,24,28)
InChIKeyWCOKWMZYCNDGBQ-UHFFFAOYSA-N
XLogP5.57
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.00
LogP ≤ 55.57
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-(4-chlorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678524
1-(4-chlorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364912
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea
CID 19678591
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea
CID 25041089
1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(2,5-dimethylphenyl)thiourea
CID 19679998
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea
CID 19678782
1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)thiourea
CID 19679968
4-(benzenesulfonamido)-N-(2,3-dimethylphenyl)benzamide
CID 1252770
N-(2,3-dimethylphenyl)-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 8015612
1-(2,3-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea
CID 978146
1-(2,3-dimethylphenyl)-3-[5-[(4-methoxyphenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]thiourea
CID 3516620
1-(3-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
CID 19678720

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea (CID 19678548) is 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea is Cc1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1C.
What is the InChIKey of 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is WCOKWMZYCNDGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S2/c1-14-4-3-5-20(15(14)2)24-21(28)23-17-10-12-19(13-11-17)29(26,27)25-18-8-6-16(22)7-9-18/h3-13,25H,1-2H3,(H2,23,24,28).
What are the key properties of 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea?
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 446.00 g/mol, XLogP of 5.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 19678548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).