cyclopropanecarbothioamide

• ChemBase ID: 59246
• Molecular Formular: C4H7NS
• Molecular Mass: 101.17008
• Monoisotopic Mass: 101.02992023
• SMILES: C1(C(=S)N)CC1
• Canonical SMILES: NC(=S)C1CC1
• InChI: InChI=1S/C4H7NS/c5-4(6)3-1-2-3/h3H,1-2H2,(H2,5,6)
• InChIKey: IIPJWNFOLPDTEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropanecarbothioamide
• IUPAC Traditional name: cyclopropanecarbothioamide
• Synonyms: Cyclopropanecarbothioamide

Database IDs

• CAS Number: 20295-34-5
• MDL Number: MFCD09469287
• PubChem SID: 162064009
• PubChem CID: 22140884

CALCULATED PROPERTIES

• Acid pKa: 12.748264
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.6393498
• LogD (pH = 7.4): 0.6393515
• Log P: 0.6393775
• Molar Refractivity: 29.856 cm^3
• Polarizability: 11.949069 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 0.1

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%