2-[5-(hydroxymethyl)-2-sulfanyl-1H-imidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide

• ChemBase ID: 115199
• Molecular Formular: C14H17N3O2S
• Molecular Mass: 291.36868
• Monoisotopic Mass: 291.1041478
• SMILES: n1(c(ncc1CO)S)CC(=O)NCc1ccc(cc1)C
• Canonical SMILES: OCc1cnc(n1CC(=O)NCc1ccc(cc1)C)S
• InChI: InChI=1S/C14H17N3O2S/c1-10-2-4-11(5-3-10)6-15-13(19)8-17-12(9-18)7-16-14(17)20/h2-5,7,18H,6,8-9H2,1H3,(H,15,19)(H,16,20)
• InChIKey: UUIHQSVMYWCVQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(hydroxymethyl)-2-sulfanyl-1H-imidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
• IUPAC Traditional name: 2-[5-(hydroxymethyl)-2-sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
• Synonyms: 2-[5-(hydroxymethyl)-2-mercapto-1H-imidazol-1-yl]-N-(4-methylbenzyl)acetamide

Database IDs

• MDL Number: MFCD11986406
• PubChem SID: 162099912
• PubChem CID: 33676616

CALCULATED PROPERTIES

• Acid pKa: 7.956115
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0587093
• LogD (pH = 7.4): 1.0379624
• Log P: 1.1411717
• Molar Refractivity: 80.5433 cm^3
• Polarizability: 30.757357 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.539

Product Information

• Purity: 95+%