3-carbamothioylbenzoic acid

• ChemBase ID: 257711
• Molecular Formular: C8H7NO2S
• Molecular Mass: 181.21168
• Monoisotopic Mass: 181.01974947
• SMILES: C(=S)(c1cc(C(=O)O)ccc1)N
• Canonical SMILES: OC(=O)c1cccc(c1)C(=S)N
• InChI: InChI=1S/C8H7NO2S/c9-7(12)5-2-1-3-6(4-5)8(10)11/h1-4H,(H2,9,12)(H,10,11)
• InChIKey: YNHKKSMYDIEQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamothioylbenzoic acid
• IUPAC Traditional name: 3-carbamothioylbenzoic acid
• Synonyms: 3-(aminocarbonothioyl)benzoic acid

Database IDs

• MDL Number: MFCD11505522
• PubChem SID: 164313621
• PubChem CID: 12047555

CALCULATED PROPERTIES

• Acid pKa: 3.9530795
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.18323955
• LogD (pH = 7.4): -1.8140076
• Log P: 1.3713386
• Molar Refractivity: 50.3835 cm^3
• Polarizability: 18.855902 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 1.531

Product Information

• Purity: 95%