2-isothiocyanato-N-(propan-2-yl)acetamide

• ChemBase ID: 268961
• Molecular Formular: C6H10N2OS
• Molecular Mass: 158.2214
• Monoisotopic Mass: 158.05138395
• SMILES: C(=S)=NCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CN=C=S)C
• InChI: InChI=1S/C6H10N2OS/c1-5(2)8-6(9)3-7-4-10/h5H,3H2,1-2H3,(H,8,9)
• InChIKey: LAKDTYAFBINHID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-isothiocyanatoacetamide
• Synonyms: 2-isothiocyanato-N-(propan-2-yl)acetamide

Database IDs

• MDL Number: MFCD12140235
• PubChem SID: 164324871
• PubChem CID: 43567912

CALCULATED PROPERTIES

• Acid pKa: 14.985455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7377498
• LogD (pH = 7.4): 0.73774976
• Log P: 0.7377498
• Molar Refractivity: 43.3 cm^3
• Polarizability: 16.869123 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.477

Product Information

• Purity: 95%