1-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

• ChemBase编号: 36473
• 分子式: C13H12ClF3N2S
• 平均质量: 320.7609896
• 单一同位素质量: 320.03618173
• SMILES: N1(C(=NC(C=C1)(C)C)S)c1c(C(F)(F)F)cc(cc1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(F)(F)F)N1C=CC(N=C1S)(C)C
• InChI: InChI=1S/C13H12ClF3N2S/c1-12(2)5-6-19(11(20)18-12)10-4-3-8(14)7-9(10)13(15,16)17/h3-7H,1-2H3,(H,18,20)
• InChIKey: XWNKZAGIPLHQCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol
• IUPAC传统名: 1-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylpyrimidine-2-thiol
• 别名: 1-[4-Chloro-2-(trifluoromethyl)phenyl]-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

登记号

• MDL号: MFCD12027749
• PubChem SID: 160999780
• PubChem CID: 25220134

理论计算性质

• Acid pKa: 6.199433
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.8490095
• LogD (pH = 7.4): 4.026295
• Log P: 4.913298
• 摩尔折射率: 78.0925 cm^3
• 极化性: 28.335684 Å^3
• 极化表面积: 15.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false