1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

• ChemBase编号: 36474
• 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)c1cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: FC(c1ccc(c(c1)N1C=CC(N=C1S)(C)C)Cl)(F)F
• InChI: InChI=1S/C13H12ClF3N2S/c1-12(2)5-6-19(11(20)18-12)10-7-8(13(15,16)17)3-4-9(10)14/h3-7H,1-2H3,(H,18,20)
• InChIKey: GWPFWWMWSXVIOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol
• IUPAC传统名: 1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpyrimidine-2-thiol
• 别名: 1-[2-Chloro-5-(trifluoromethyl)phenyl]-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

登记号

• MDL号: MFCD12027750
• PubChem SID: 160999781
• PubChem CID: 25220135

理论计算性质

• Acid pKa: 6.194903
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.8465176
• LogD (pH = 7.4): 4.0223455
• Log P: 4.913298
• 摩尔折射率: 78.0925 cm^3
• 极化性: 28.348936 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