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

• ChemBase ID: 81404
• Molecular Formular: C11H11N3OS
• Molecular Mass: 233.28954
• Monoisotopic Mass: 233.06228299
• SMILES: N#C/C(=C(/NCc1ccccc1)\S)/C(=O)N
• Canonical SMILES: N#C/C(=C(/NCc1ccccc1)\S)/C(=O)N
• InChI: InChI=1S/C11H11N3OS/c12-6-9(10(13)15)11(16)14-7-8-4-2-1-3-5-8/h1-5,14,16H,7H2,(H2,13,15)
• InChIKey: NZYVDQYVPFXZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylamino)-2-cyano-3-sulfanylprop-2-enamide
• IUPAC Traditional name: 3-(benzylamino)-2-cyano-3-sulfanylprop-2-enamide
• Synonyms: 3-(benzylamino)-2-cyano-3-sulphanylacrylamide

Database IDs

• MDL Number: MFCD01313736
• PubChem SID: 162068523
• PubChem CID: 71299448

CALCULATED PROPERTIES

• Log P: 1.2589194
• Molar Refractivity: 74.5951 cm^3
• Polarizability: 24.557308 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 7.0567665
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.247922
• LogD (pH = 7.4): 0.8185074