2-(5-chloro-1-methyl-1H-imidazol-2-yl)ethanethioamide

• ChemBase ID: 263918
• Molecular Formular: C6H8ClN3S
• Molecular Mass: 189.66582
• Monoisotopic Mass: 189.01274595
• SMILES: c1(n(c(cn1)Cl)C)CC(=S)N
• Canonical SMILES: Cn1c(CC(=S)N)ncc1Cl
• InChI: InChI=1S/C6H8ClN3S/c1-10-4(7)3-9-6(10)2-5(8)11/h3H,2H2,1H3,(H2,8,11)
• InChIKey: IYUSTRWYBNIMOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1-methyl-1H-imidazol-2-yl)ethanethioamide
• IUPAC Traditional name: 2-(5-chloro-1-methylimidazol-2-yl)ethanethioamide
• Synonyms: 2-(5-chloro-1-methyl-1H-imidazol-2-yl)ethanethioamide

Database IDs

• MDL Number: MFCD13196199
• PubChem SID: 164319828
• PubChem CID: 45792444

CALCULATED PROPERTIES

• Acid pKa: 12.144163
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.37322262
• LogD (pH = 7.4): 0.49379393
• Log P: 0.49572733
• Molar Refractivity: 49.3133 cm^3
• Polarizability: 19.070023 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.107

Product Information

• Purity: 95%