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

• ChemBase ID: 115202
• Molecular Formular: C8H13N3O2S
• Molecular Mass: 215.27272
• Monoisotopic Mass: 215.07284767
• SMILES: n1(c(ncc1CO)S)CC(=O)NCC
• Canonical SMILES: CCNC(=O)Cn1c(S)ncc1CO
• InChI: InChI=1S/C8H13N3O2S/c1-2-9-7(13)4-11-6(5-12)3-10-8(11)14/h3,12H,2,4-5H2,1H3,(H,9,13)(H,10,14)
• InChIKey: OTJSALSSIIGZIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986408
• PubChem SID: 162101232
• PubChem CID: 33676623

CALCULATED PROPERTIES

• Acid pKa: 7.9066615
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8225536
• LogD (pH = 7.4): -0.8538443
• Log P: -0.7399149
• Molar Refractivity: 55.6381 cm^3
• Polarizability: 21.290535 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.206

Product Information

• Purity: 95+%