4-{[(thiophen-2-ylmethyl)carbamothioyl]amino}benzoic acid

• ChemBase ID: 30340
• Molecular Formular: C13H12N2O2S2
• Molecular Mass: 292.37658
• Monoisotopic Mass: 292.03401963
• SMILES: C(=S)(Nc1ccc(C(=O)O)cc1)NCc1sccc1
• Canonical SMILES: S=C(Nc1ccc(cc1)C(=O)O)NCc1cccs1
• InChI: InChI=1S/C13H12N2O2S2/c16-12(17)9-3-5-10(6-4-9)15-13(18)14-8-11-2-1-7-19-11/h1-7H,8H2,(H,16,17)(H2,14,15,18)
• InChIKey: SPTAQSRXTWLURZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(thiophen-2-ylmethyl)carbamothioyl]amino}benzoic acid
• IUPAC Traditional name: 4-{[(thiophen-2-ylmethyl)carbamothioyl]amino}benzoic acid
• Synonyms: 4-(3-Thiophen-2-ylmethyl-thioureido)-benzoic acid

Database IDs

• MDL Number: MFCD03124125
• PubChem SID: 160993647
• PubChem CID: 859022

CALCULATED PROPERTIES

• Acid pKa: 4.1802883
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.9484934
• LogD (pH = 7.4): 0.23569658
• Log P: 3.2858937
• Molar Refractivity: 81.244 cm^3
• Polarizability: 30.288736 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false