2-cyano-3-oxobutanethioamide

• ChemBase ID: 81203
• Molecular Formular: C5H6N2OS
• Molecular Mass: 142.17894
• Monoisotopic Mass: 142.02008382
• SMILES: N#CC(C(=S)N)C(=O)C
• Canonical SMILES: N#CC(C(=S)N)C(=O)C
• InChI: InChI=1S/C5H6N2OS/c1-3(8)4(2-6)5(7)9/h4H,1H3,(H2,7,9)
• InChIKey: VRQHHDHZKZNHDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-oxobutanethioamide
• IUPAC Traditional name: 2-cyano-3-oxobutanethioamide
• Synonyms: 2-cyano-3-oxobutanethioamide

Database IDs

• CAS Number: 58955-28-5
• MDL Number: MFCD00053044
• PubChem SID: 162068322
• PubChem CID: 2777054

CALCULATED PROPERTIES

• Acid pKa: 6.520648
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21979967
• LogD (pH = 7.4): -1.0717314
• Log P: -0.12593703
• Molar Refractivity: 37.623 cm^3
• Polarizability: 14.436672 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true