2-cyano-3-(phenylamino)-3-sulfanylprop-2-enamide

• ChemBase ID: 81405
• Molecular Formular: C10H9N3OS
• Molecular Mass: 219.26296
• Monoisotopic Mass: 219.04663292
• SMILES: N(c1ccccc1)/C(=C(/C(=O)N)\C#N)/S
• Canonical SMILES: N#C/C(=C(\Nc1ccccc1)/S)/C(=O)N
• InChI: InChI=1S/C10H9N3OS/c11-6-8(9(12)14)10(15)13-7-4-2-1-3-5-7/h1-5,13,15H,(H2,12,14)
• InChIKey: JIQJAFZGFLHONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-(phenylamino)-3-sulfanylprop-2-enamide
• IUPAC Traditional name: 2-cyano-3-(phenylamino)-3-sulfanylprop-2-enamide
• Synonyms: 3-anilino-2-cyano-3-mercaptoacrylamide

Database IDs

• MDL Number: MFCD01763625
• PubChem SID: 162068524
• PubChem CID: 1989095

CALCULATED PROPERTIES

• Acid pKa: 6.825481
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1544038
• LogD (pH = 7.4): 0.60148704
• Log P: 1.1733487
• Molar Refractivity: 71.5409 cm^3
• Polarizability: 22.723705 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true