1-(2,4-dimethylphenyl)-5-(4-methylphenyl)-1H-imidazole-2-thiol

• ChemBase编号: 240947
• 分子式: C18H18N2S
• 平均质量: 294.41392
• 单一同位素质量: 294.11906959
• SMILES: n1(c(cnc1S)c1ccc(cc1)C)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1cnc(n1c1ccc(cc1C)C)S
• InChI: InChI=1S/C18H18N2S/c1-12-4-7-15(8-5-12)17-11-19-18(21)20(17)16-9-6-13(2)10-14(16)3/h4-11H,1-3H3,(H,19,21)
• InChIKey: HWFDVUZANJFRNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylphenyl)-5-(4-methylphenyl)-1H-imidazole-2-thiol
• IUPAC传统名: 1-(2,4-dimethylphenyl)-5-(4-methylphenyl)imidazole-2-thiol
• 别名: 1-(2,4-dimethylphenyl)-5-(4-methylphenyl)-1H-imidazole-2-thiol

登记号

• MDL号: MFCD06363468
• PubChem SID: 164296857
• PubChem CID: 4961578

理论计算性质

• Acid pKa: 8.4877825
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.0391493
• LogD (pH = 7.4): 5.072859
• Log P: 5.1069
• 摩尔折射率: 101.6268 cm^3
• 极化性: 36.857178 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 6.307

产品相关信息

• 纯度: 95%