2-aminopropanethioamide

• ChemBase ID: 278764
• Molecular Formular: C3H8N2S
• Molecular Mass: 104.17402
• Monoisotopic Mass: 104.04081927
• SMILES: C(=S)(C(N)C)N
• Canonical SMILES: NC(=S)C(N)C
• InChI: InChI=1S/C3H8N2S/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)
• InChIKey: DFOUVXZLAJTTNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopropanethioamide
• IUPAC Traditional name: 2-aminopropanethioamide
• Synonyms: 2-aminopropanethioamide

Database IDs

• MDL Number: MFCD19982626
• PubChem SID: 164334674
• PubChem CID: 13760557

CALCULATED PROPERTIES

• Acid pKa: 11.869233
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -3.4826262
• LogD (pH = 7.4): -2.6500888
• Log P: -0.49578434
• Molar Refractivity: 30.3104 cm^3
• Polarizability: 12.364694 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.978

Product Information

• Purity: 95%