4-chloro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide

C14H12ClN3O3S2 — CID 71498738

IUPAC4-chloro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide
SMILESNS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C14H12ClN3O3S2/c15-10-6-4-9(5-7-10)13(19)18-14(22)17-11-2-1-3-12(8-11)23(16,20)21/h1-8H,(H2,16,20,21)(H2,17,18,19,22)
InChIKeyDVJVCYXKDBNYTL-UHFFFAOYSA-N
MW369.86 g/mol
LogP2.11
Rot. Bonds3

About 4-chloro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide

4-chloro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide (PubChem CID 71498738) has the molecular formula C14H12ClN3O3S2 and a molecular weight of 369.86 g/mol. Its IUPAC name is 4-chloro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide
PubChem CID71498738
Molecular FormulaC14H12ClN3O3S2
Molecular Weight369.86 g/mol
Exact Mass369.00
IUPAC Name4-chloro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide
SMILESNS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C14H12ClN3O3S2/c15-10-6-4-9(5-7-10)13(19)18-14(22)17-11-2-1-3-12(8-11)23(16,20)21/h1-8H,(H2,16,20,21)(H2,17,18,19,22)
InChIKeyDVJVCYXKDBNYTL-UHFFFAOYSA-N
XLogP2.11
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide (CID 71498738) is 4-chloro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide is NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide?
The InChIKey is DVJVCYXKDBNYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3S2/c15-10-6-4-9(5-7-10)13(19)18-14(22)17-11-2-1-3-12(8-11)23(16,20)21/h1-8H,(H2,16,20,21)(H2,17,18,19,22).
What are the key properties of 4-chloro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide?
4-chloro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide has a molecular weight of 369.86 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 71498738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).