2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide

C17H18ClN3O3S2 — CID 4924612

IUPAC2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C17H18ClN3O3S2/c1-11(2)21-26(23,24)13-9-7-12(8-10-13)19-17(25)20-16(22)14-5-3-4-6-15(14)18/h3-11,21H,1-2H3,(H2,19,20,22,25)
InChIKeyRXRXXCMUBRWXBU-UHFFFAOYSA-N
MW411.94 g/mol
LogP3.15
Rot. Bonds5

About 2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide

2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 4924612) has the molecular formula C17H18ClN3O3S2 and a molecular weight of 411.94 g/mol. Its IUPAC name is 2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID4924612
Molecular FormulaC17H18ClN3O3S2
Molecular Weight411.94 g/mol
Exact Mass411.05
IUPAC Name2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C17H18ClN3O3S2/c1-11(2)21-26(23,24)13-9-7-12(8-10-13)19-17(25)20-16(22)14-5-3-4-6-15(14)18/h3-11,21H,1-2H3,(H2,19,20,22,25)
InChIKeyRXRXXCMUBRWXBU-UHFFFAOYSA-N
XLogP3.15
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.15
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-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 141273722
2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4627199
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-chlorobenzoate
CID 46790148
N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-methylbenzamide
CID 17160307
[4-[(2-chlorobenzoyl)carbamothioylamino]phenyl]sulfonyl-(diaminomethylidene)azanium
CID 7304437
N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide
CID 2221969
4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4953067
3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17142700
2,4-dichloro-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4934093
2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5177255
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-chlorobenzamide
CID 1015661
(2R)-2-(2-chlorophenoxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 7816091

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 4924612) is 2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is CC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is RXRXXCMUBRWXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S2/c1-11(2)21-26(23,24)13-9-7-12(8-10-13)19-17(25)20-16(22)14-5-3-4-6-15(14)18/h3-11,21H,1-2H3,(H2,19,20,22,25).
What are the key properties of 2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 411.94 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4924612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).