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

• ChemBase ID: 116797
• Molecular Formular: C9H13N3O2S
• Molecular Mass: 227.28342
• Monoisotopic Mass: 227.07284767
• SMILES: n1(c(ncc1CO)S)CC(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)Cn1c(S)ncc1CO
• InChI: InChI=1S/C9H13N3O2S/c1-2-3-10-8(14)5-12-7(6-13)4-11-9(12)15/h2,4,13H,1,3,5-6H2,(H,10,14)(H,11,15)
• InChIKey: YOIORHXCQIFOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986868
• PubChem SID: 162102204
• PubChem CID: 33679184

CALCULATED PROPERTIES

• Acid pKa: 7.939686
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.44799173
• LogD (pH = 7.4): -0.4721407
• Log P: -0.365473
• Molar Refractivity: 60.0522 cm^3
• Polarizability: 22.872444 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.115

Product Information

• Purity: 95+%