1-(3,5-dimethylphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 116587
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: n1(c(ncc1)S)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ccnc1S
• InChI: InChI=1S/C11H12N2S/c1-8-5-9(2)7-10(6-8)13-4-3-12-11(13)14/h3-7H,1-2H3,(H,12,14)
• InChIKey: KSNYAJMBIWXLIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(3,5-dimethylphenyl)imidazole-2-thiol
• Synonyms: 1-(3,5-dimethylphenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06378222
• PubChem SID: 162101895
• PubChem CID: 4961712

CALCULATED PROPERTIES

• Acid pKa: 8.358603
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0596137
• LogD (pH = 7.4): 3.145138
• Log P: 3.1911
• Molar Refractivity: 71.5719 cm^3
• Polarizability: 24.033676 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.249
• Hydrophobicity(logP): 3.71

Product Information

• Purity: 95%; 95+%