3-amino-2-cyanobutanethioamide

• ChemBase ID: 53810
• Molecular Formular: C5H9N3S
• Molecular Mass: 143.21006
• Monoisotopic Mass: 143.0517183
• SMILES: NC(C(C(=S)N)C#N)C
• Canonical SMILES: N#CC(C(=S)N)C(N)C
• InChI: InChI=1S/C5H9N3S/c1-3(7)4(2-6)5(8)9/h3-4H,7H2,1H3,(H2,8,9)
• InChIKey: REJBMKMSTYYIIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-cyanobutanethioamide
• IUPAC Traditional name: 3-amino-2-cyanobutanethioamide
• Synonyms: 3-Amino-2-cyano-thiobutyramide

Database IDs

• MDL Number: MFCD15142791
• PubChem SID: 162058573
• PubChem CID: 56832306

CALCULATED PROPERTIES

• Acid pKa: 11.089134
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.068581
• LogD (pH = 7.4): -0.80220807
• Log P: -0.6183331
• Molar Refractivity: 40.2057 cm^3
• Polarizability: 15.878157 Å^3
• Polar Surface Area: 75.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%