4-carbamothioylbenzamide

• ChemBase ID: 258022
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: C(=S)(c1ccc(C(=O)N)cc1)N
• Canonical SMILES: NC(=O)c1ccc(cc1)C(=S)N
• InChI: InChI=1S/C8H8N2OS/c9-7(11)5-1-3-6(4-2-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)
• InChIKey: SFZWPDVFJRWAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamothioylbenzamide
• IUPAC Traditional name: 4-carbamothioylbenzamide
• Synonyms: 4-(aminocarbonothioyl)benzamide

Database IDs

• MDL Number: MFCD09950092
• PubChem SID: 164313932
• PubChem CID: 23279229

CALCULATED PROPERTIES

• Acid pKa: 12.047884
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.564396
• LogD (pH = 7.4): 0.5644047
• Log P: 0.56439596
• Molar Refractivity: 52.2057 cm^3
• Polarizability: 19.360369 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 0.338

Product Information

• Purity: 95%