2-(4-chlorophenyl)-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide

C23H22ClN3O3S2 — CID 4936881

IUPAC2-(4-chlorophenyl)-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)Cc3ccc(Cl)cc3)cc2)cc1C
InChIInChI=1S/C23H22ClN3O3S2/c1-15-3-8-20(13-16(15)2)27-32(29,30)21-11-9-19(10-12-21)25-23(31)26-22(28)14-17-4-6-18(24)7-5-17/h3-13,27H,14H2,1-2H3,(H2,25,26,28,31)
InChIKeyCRWHOYKNJLPPQG-UHFFFAOYSA-N
MW488.03 g/mol
LogP4.81
Rot. Bonds6

About 2-(4-chlorophenyl)-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide

2-(4-chlorophenyl)-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide (PubChem CID 4936881) has the molecular formula C23H22ClN3O3S2 and a molecular weight of 488.03 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
PubChem CID4936881
Molecular FormulaC23H22ClN3O3S2
Molecular Weight488.03 g/mol
Exact Mass487.08
IUPAC Name2-(4-chlorophenyl)-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)Cc3ccc(Cl)cc3)cc2)cc1C
InChIInChI=1S/C23H22ClN3O3S2/c1-15-3-8-20(13-16(15)2)27-32(29,30)21-11-9-19(10-12-21)25-23(31)26-22(28)14-17-4-6-18(24)7-5-17/h3-13,27H,14H2,1-2H3,(H2,25,26,28,31)
InChIKeyCRWHOYKNJLPPQG-UHFFFAOYSA-N
XLogP4.81
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.03
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 1296910
N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide
CID 1015506
4-[2-[[2-(4-chlorophenyl)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 4937162
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4934132
2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-(3,4-dimethylphenyl)benzamide
CID 4944628
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide
CID 3306109
1-(4-chlorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678524
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyethyl)thiourea
CID 19678582
N-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251768
2-(4-chlorophenyl)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 4936631
N-[4-(2-amino-2-oxoethyl)phenyl]-2-chloro-5-[(3,4-dimethylphenyl)sulfamoyl]benzamide
CID 31855172
N-(5-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetamide
CID 29411176

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide (CID 4936881) is 2-(4-chlorophenyl)-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide is Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)Cc3ccc(Cl)cc3)cc2)cc1C.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide?
The InChIKey is CRWHOYKNJLPPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S2/c1-15-3-8-20(13-16(15)2)27-32(29,30)21-11-9-19(10-12-21)25-23(31)26-22(28)14-17-4-6-18(24)7-5-17/h3-13,27H,14H2,1-2H3,(H2,25,26,28,31).
What are the key properties of 2-(4-chlorophenyl)-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide?
2-(4-chlorophenyl)-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide has a molecular weight of 488.03 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 4936881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).