2-carbamothioyl-N-phenylacetamide

• ChemBase ID: 248969
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: C(=O)(CC(=S)N)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CC(=S)N
• InChI: InChI=1S/C9H10N2OS/c10-8(13)6-9(12)11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,13)(H,11,12)
• InChIKey: DDBQKNUNQJKLNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-carbamothioyl-N-phenylacetamide
• IUPAC Traditional name: acetanilide, 2-(thiocarbamyl)-
• Synonyms: 3-amino-N-phenyl-3-thioxopropanamide

Database IDs

• CAS Number: 59749-96-1
• MDL Number: MFCD01743535
• PubChem SID: 164304879
• PubChem CID: 2771319

CALCULATED PROPERTIES

• Acid pKa: 11.797853
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.1858994
• LogD (pH = 7.4): 1.1859109
• Log P: 1.1861116
• Molar Refractivity: 57.0782 cm^3
• Polarizability: 21.619501 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.529

Product Information

• Purity: 95%