4-isothiocyanatobutanamide

• ChemBase ID: 268641
• Molecular Formular: C5H8N2OS
• Molecular Mass: 144.19482
• Monoisotopic Mass: 144.03573389
• SMILES: C(=S)=NCCCC(=O)N
• Canonical SMILES: S=C=NCCCC(=O)N
• InChI: InChI=1S/C5H8N2OS/c6-5(8)2-1-3-7-4-9/h1-3H2,(H2,6,8)
• InChIKey: LBJMPKMAYIWQCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanatobutanamide
• IUPAC Traditional name: 4-isothiocyanatobutanamide
• Synonyms: 4-isothiocyanatobutanamide

Database IDs

• MDL Number: MFCD12799362
• PubChem SID: 164324551
• PubChem CID: 50989593

CALCULATED PROPERTIES

• Acid pKa: 15.907707
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26636454
• LogD (pH = 7.4): 0.2663647
• Log P: 0.2663647
• Molar Refractivity: 38.6903 cm^3
• Polarizability: 15.031094 Å^3
• Polar Surface Area: 55.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.227

Product Information

• Purity: 95%