3-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid

C15H15N3O4S2 — CID 10406538

IUPAC3-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid
SMILESNS(=O)(=O)c1ccc(CNC(=S)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C15H15N3O4S2/c16-24(21,22)13-6-4-10(5-7-13)9-17-15(23)18-12-3-1-2-11(8-12)14(19)20/h1-8H,9H2,(H,19,20)(H2,16,21,22)(H2,17,18,23)
InChIKeyIRTKEHIQRZAVPL-UHFFFAOYSA-N
MW365.44 g/mol
LogP1.52
Rot. Bonds5

About 3-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid

3-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid (PubChem CID 10406538) has the molecular formula C15H15N3O4S2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 3-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid
PubChem CID10406538
Molecular FormulaC15H15N3O4S2
Molecular Weight365.44 g/mol
Exact Mass365.05
IUPAC Name3-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid
SMILESNS(=O)(=O)c1ccc(CNC(=S)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C15H15N3O4S2/c16-24(21,22)13-6-4-10(5-7-13)9-17-15(23)18-12-3-1-2-11(8-12)14(19)20/h1-8H,9H2,(H,19,20)(H2,16,21,22)(H2,17,18,23)
InChIKeyIRTKEHIQRZAVPL-UHFFFAOYSA-N
XLogP1.52
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-acetylphenyl)-3-benzylthiourea
CID 839523
1-[(4-methoxyphenyl)methyl]-3-(3-sulfamoylphenyl)thiourea
CID 8620377
1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
CID 3261165
4-[[(3-nitrophenyl)carbamothioylamino]methyl]benzoic acid
CID 17383830
3-[(3-sulfamoylbenzoyl)amino]benzoic acid
CID 834338
1-[(3,4-dichlorophenyl)methyl]-3-(4-sulfamoylphenyl)thiourea
CID 19649416
1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 3767794
1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylcarbamothioyl]urea
CID 5470531
3-[(2-chloro-5-sulfamoylbenzoyl)amino]benzoic acid
CID 1144108
1-propyl-3-(3-sulfamoylphenyl)thiourea
CID 8620369
N-benzyl-3-(2-phenylethylcarbamothioylamino)benzamide
CID 17023803
1-(1-phenylethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
CID 19649491

Frequently Asked Questions

What is the IUPAC name of 3-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid?
The IUPAC name of 3-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid (CID 10406538) is 3-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid?
The canonical SMILES for 3-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid is NS(=O)(=O)c1ccc(CNC(=S)Nc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid?
The InChIKey is IRTKEHIQRZAVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S2/c16-24(21,22)13-6-4-10(5-7-13)9-17-15(23)18-12-3-1-2-11(8-12)14(19)20/h1-8H,9H2,(H,19,20)(H2,16,21,22)(H2,17,18,23).
What are the key properties of 3-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid?
3-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid has a molecular weight of 365.44 g/mol, XLogP of 1.52, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid is sourced from PubChem (CID 10406538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).