2-isothiocyanatoacetamide

• ChemBase ID: 268644
• Molecular Formular: C3H4N2OS
• Molecular Mass: 116.14166
• Monoisotopic Mass: 116.00443376
• SMILES: C(=S)=NCC(=O)N
• Canonical SMILES: NC(=O)CN=C=S
• InChI: InChI=1S/C3H4N2OS/c4-3(6)1-5-2-7/h1H2,(H2,4,6)
• InChIKey: LXDZRHJIMQYSSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11131114
• PubChem SID: 164324554
• PubChem CID: 10290770

CALCULATED PROPERTIES

• Acid pKa: 15.082005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.25930926
• LogD (pH = 7.4): -0.25930923
• Log P: -0.25930926
• Molar Refractivity: 29.2359 cm^3
• Polarizability: 11.363199 Å^3
• Polar Surface Area: 55.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.571

Product Information

• Purity: 95%