2-[5-(hydroxymethyl)-2-sulfanyl-1H-imidazol-1-yl]-N-(propan-2-yl)acetamide

• ChemBase ID: 116798
• Molecular Formular: C9H15N3O2S
• Molecular Mass: 229.2993
• Monoisotopic Mass: 229.08849774
• SMILES: n1(c(ncc1CO)S)CC(=O)NC(C)C
• Canonical SMILES: OCc1cnc(n1CC(=O)NC(C)C)S
• InChI: InChI=1S/C9H15N3O2S/c1-6(2)11-8(14)4-12-7(5-13)3-10-9(12)15/h3,6,13H,4-5H2,1-2H3,(H,10,15)(H,11,14)
• InChIKey: FWURTIKXFIILQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(hydroxymethyl)-2-sulfanyl-1H-imidazol-1-yl]-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-[5-(hydroxymethyl)-2-sulfanylimidazol-1-yl]-N-isopropylacetamide
• Synonyms: 2-[5-(hydroxymethyl)-2-mercapto-1H-imidazol-1-yl]-N-isopropylacetamide

Database IDs

• MDL Number: MFCD16653110
• PubChem SID: 162101868
• PubChem CID: 33679187

CALCULATED PROPERTIES

• Acid pKa: 7.9771247
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.4057334
• LogD (pH = 7.4): -0.42227146
• Log P: -0.32333985
• Molar Refractivity: 60.0569 cm^3
• Polarizability: 23.120106 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.256

Product Information

• Purity: 95+%