propanethioamide

• ChemBase ID: 256868
• Molecular Formular: C3H7NS
• Molecular Mass: 89.15938
• Monoisotopic Mass: 89.02992023
• SMILES: C(=S)(N)CC
• Canonical SMILES: CCC(=S)N
• InChI: InChI=1S/C3H7NS/c1-2-3(4)5/h2H2,1H3,(H2,4,5)
• InChIKey: WPZSAUFQHYFIPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propanethioamide
• IUPAC Traditional name: propanethioamide
• Synonyms: propanethioamide

Database IDs

• CAS Number: 631-58-3
• MDL Number: MFCD00059864
• PubChem SID: 164312778
• PubChem CID: 2760628

CALCULATED PROPERTIES

• Acid pKa: 13.084564
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.56010365
• LogD (pH = 7.4): 0.5601045
• Log P: 0.5601171
• Molar Refractivity: 27.0837 cm^3
• Polarizability: 10.842576 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 0.275

Product Information

• Purity: 95%