N-(4-carbamothioylphenyl)acetamide

• ChemBase ID: 254478
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: C(=S)(c1ccc(NC(=O)C)cc1)N
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=S)N
• InChI: InChI=1S/C9H10N2OS/c1-6(12)11-8-4-2-7(3-5-8)9(10)13/h2-5H,1H3,(H2,10,13)(H,11,12)
• InChIKey: FHGLVCBKNBRMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-carbamothioylphenyl)acetamide
• IUPAC Traditional name: N-(4-carbamothioylphenyl)acetamide
• Synonyms: N-[4-(aminocarbonothioyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD09802196
• PubChem SID: 164310388
• PubChem CID: 3000565

CALCULATED PROPERTIES

• Acid pKa: 12.514542
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.9514661
• LogD (pH = 7.4): 0.9514689
• Log P: 0.9514661
• Molar Refractivity: 57.9903 cm^3
• Polarizability: 21.409117 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.662

Product Information

• Purity: 95%