1-(2,5-dimethylphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 116647
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: n1(c(ncc1)S)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1ccnc1S)C
• InChI: InChI=1S/C11H12N2S/c1-8-3-4-9(2)10(7-8)13-6-5-12-11(13)14/h3-7H,1-2H3,(H,12,14)
• InChIKey: AKFNXHZRTBBELN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(2,5-dimethylphenyl)imidazole-2-thiol
• Synonyms: 1-(2,5-dimethylphenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06380333
• PubChem SID: 162102324
• PubChem CID: 4961773

CALCULATED PROPERTIES

• Molar Refractivity: 71.5719 cm^3
• Polarizability: 24.03306 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.352417
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0601006
• LogD (pH = 7.4): 3.1445484
• Log P: 3.1911

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Partition Coefficient: 3.173
• Hydrophobicity(logP): 3.71

Product Information

• Purity: 95%; 95+%