N-(3-carbamothioylphenyl)acetamide

• ChemBase ID: 267648
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: C(=S)(c1cc(NC(=O)C)ccc1)N
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=S)N
• InChI: InChI=1S/C9H10N2OS/c1-6(12)11-8-4-2-3-7(5-8)9(10)13/h2-5H,1H3,(H2,10,13)(H,11,12)
• InChIKey: BAKXWEATJHSISZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-carbamothioylphenyl)acetamide
• IUPAC Traditional name: N-(3-carbamothioylphenyl)acetamide
• Synonyms: N-(3-carbamothioylphenyl)acetamide

Database IDs

• MDL Number: MFCD09939039
• PubChem SID: 164323558
• PubChem CID: 15050595

CALCULATED PROPERTIES

• Acid pKa: 12.317928
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.95146614
• LogD (pH = 7.4): 0.9514706
• Log P: 0.9514661
• Molar Refractivity: 57.9903 cm^3
• Polarizability: 21.409546 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.662

Product Information

• Purity: 95%