2-cyano-3-(furan-2-yl)prop-2-enethioamide

• ChemBase ID: 86781
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: N#C/C(=C\c1ccco1)/C(=S)N
• Canonical SMILES: N#C/C(=C\c1ccco1)/C(=S)N
• InChI: InChI=1S/C8H6N2OS/c9-5-6(8(10)12)4-7-2-1-3-11-7/h1-4H,(H2,10,12)
• InChIKey: YRAHLPVMEYJNGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-(furan-2-yl)prop-2-enethioamide
• IUPAC Traditional name: 2-cyano-3-(furan-2-yl)prop-2-enethioamide
• Synonyms: (E)-2-cyano-3-(2-furyl)prop-2-enethioamide

Database IDs

• MDL Number: MFCD02083482
• PubChem SID: 162073897
• PubChem CID: 737280

CALCULATED PROPERTIES

• Acid pKa: 11.165702
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0911185
• LogD (pH = 7.4): 1.091184
• Log P: 1.0911185
• Molar Refractivity: 50.3175 cm^3
• Polarizability: 18.80585 Å^3
• Polar Surface Area: 62.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true