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

• ChemBase ID: 115203
• Molecular Formular: C9H13N3O2S
• Molecular Mass: 227.28342
• Monoisotopic Mass: 227.07284767
• SMILES: n1(c(ncc1CO)S)CC(=O)NC1CC1
• Canonical SMILES: OCc1cnc(n1CC(=O)NC1CC1)S
• InChI: InChI=1S/C9H13N3O2S/c13-5-7-3-10-9(15)12(7)4-8(14)11-6-1-2-6/h3,6,13H,1-2,4-5H2,(H,10,15)(H,11,14)
• InChIKey: SIYIROWGVGFQSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743117
• PubChem SID: 162100264
• PubChem CID: 42281635

CALCULATED PROPERTIES

• Acid pKa: 7.8711386
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.71393615
• LogD (pH = 7.4): -0.7533766
• Log P: -0.6311583
• Molar Refractivity: 58.1007 cm^3
• Polarizability: 22.406822 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.106

Product Information

• Purity: 95+%