N-cyclopropyl-2-isothiocyanatoacetamide

• ChemBase ID: 269585
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: C(=S)=NCC(=O)NC1CC1
• Canonical SMILES: S=C=NCC(=O)NC1CC1
• InChI: InChI=1S/C6H8N2OS/c9-6(3-7-4-10)8-5-1-2-5/h5H,1-3H2,(H,8,9)
• InChIKey: JNNSJVHXSSGKAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-isothiocyanatoacetamide
• IUPAC Traditional name: N-cyclopropyl-2-isothiocyanatoacetamide
• Synonyms: N-cyclopropyl-2-isothiocyanatoacetamide

Database IDs

• MDL Number: MFCD12140335
• PubChem SID: 164325495
• PubChem CID: 43568413

CALCULATED PROPERTIES

• Acid pKa: 14.730637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.42993134
• LogD (pH = 7.4): 0.42993134
• Log P: 0.42993134
• Molar Refractivity: 41.3438 cm^3
• Polarizability: 16.146639 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.223

Product Information

• Purity: 95%