4-(pyridine-4-thioamido)benzoic acid

• ChemBase ID: 25197
• Molecular Formular: C13H10N2O2S
• Molecular Mass: 258.2957
• Monoisotopic Mass: 258.04629857
• SMILES: C(=S)(Nc1ccc(C(=O)O)cc1)c1ccncc1
• Canonical SMILES: S=C(c1ccncc1)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H10N2O2S/c16-13(17)10-1-3-11(4-2-10)15-12(18)9-5-7-14-8-6-9/h1-8H,(H,15,18)(H,16,17)
• InChIKey: NAIGUZULXRTVFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridine-4-thioamido)benzoic acid
• IUPAC Traditional name: 4-(pyridine-4-thioamido)benzoic acid
• Synonyms: 4-[(Pyridin-4-ylcarbonothioyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD09758998
• PubChem SID: 160988504
• PubChem CID: 25218867

CALCULATED PROPERTIES

• Acid pKa: 4.253565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0700536
• LogD (pH = 7.4): -0.6411382
• Log P: 2.1020172
• Molar Refractivity: 74.6817 cm^3
• Polarizability: 27.739525 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false