2-(1-benzyl-1H-imidazol-2-yl)ethanethioamide

• ChemBase ID: 261347
• Molecular Formular: C12H13N3S
• Molecular Mass: 231.31672
• Monoisotopic Mass: 231.08301843
• SMILES: c1(n(ccn1)Cc1ccccc1)CC(=S)N
• Canonical SMILES: NC(=S)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C12H13N3S/c13-11(16)8-12-14-6-7-15(12)9-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,13,16)
• InChIKey: ODXASKUUWFZWQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-1H-imidazol-2-yl)ethanethioamide
• IUPAC Traditional name: 2-(1-benzylimidazol-2-yl)ethanethioamide
• Synonyms: 2-(1-benzyl-1H-imidazol-2-yl)ethanethioamide

Database IDs

• MDL Number: MFCD12912863
• PubChem SID: 164317257
• PubChem CID: 45791776

CALCULATED PROPERTIES

• Acid pKa: 12.140966
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2755059
• LogD (pH = 7.4): 1.8768165
• Log P: 1.9011451
• Molar Refractivity: 69.12 cm^3
• Polarizability: 26.768553 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 0.877

Product Information

• Purity: 95%