3-carbamothioylbenzamide

• ChemBase ID: 258143
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: C(=S)(c1cc(C(=O)N)ccc1)N
• Canonical SMILES: NC(=O)c1cccc(c1)C(=S)N
• InChI: InChI=1S/C8H8N2OS/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)
• InChIKey: AXBNWHYKWSFNQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamothioylbenzamide
• IUPAC Traditional name: 3-carbamothioylbenzamide
• Synonyms: 3-carbamothioylbenzamide

Database IDs

• MDL Number: MFCD09937067
• PubChem SID: 164314053
• PubChem CID: 23279230

CALCULATED PROPERTIES

• Acid pKa: 12.033408
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.564396
• LogD (pH = 7.4): 0.564405
• Log P: 0.56439596
• Molar Refractivity: 52.2057 cm^3
• Polarizability: 19.360064 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 0.338

Product Information

• Purity: 95%