1-[4-(difluoromethoxy)phenyl]-5-phenyl-2,3-dihydro-1H-imidazole-2-thione

• ChemBase编号: 118605
• 分子式: C16H12F2N2OS
• 平均质量: 318.3410864
• 单一同位素质量: 318.06384045
• SMILES: n1(c(=S)[nH]cc1c1ccccc1)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)n1c(=S)[nH]cc1c1ccccc1)F
• InChI: InChI=1S/C16H12F2N2OS/c17-15(18)21-13-8-6-12(7-9-13)20-14(10-19-16(20)22)11-4-2-1-3-5-11/h1-10,15H,(H,19,22)
• InChIKey: XGMCXPXVVATIBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(difluoromethoxy)phenyl]-5-phenyl-2,3-dihydro-1H-imidazole-2-thione
• IUPAC传统名: 1-[4-(difluoromethoxy)phenyl]-5-phenyl-3H-imidazole-2-thione
• 别名: 1-[4-(difluoromethoxy)phenyl]-5-phenyl-1,3-dihydro-2H-imidazole-2-thione

登记号

• PubChem SID: 162107357
• PubChem CID: 33680357

理论计算性质

• Acid pKa: 9.702351
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.4705954
• LogD (pH = 7.4): 4.4686236
• Log P: 4.4706206
• 摩尔折射率: 85.165 cm^3
• 极化性: 32.151676 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 4.20492

产品相关信息

• 纯度: 95+%