5-(trifluoromethyl)pyrimidine-2-carbothioamide

• ChemBase编号: 803802
• 分子式: C6H4F3N3S
• 平均质量: 207.1762696
• 单一同位素质量: 207.0078028
• SMILES: c1(cnc(nc1)C(=S)N)C(F)(F)F
• Canonical SMILES: NC(=S)c1ncc(cn1)C(F)(F)F
• InChI: InChI=1S/C6H4F3N3S/c7-6(8,9)3-1-11-5(4(10)13)12-2-3/h1-2H,(H2,10,13)
• InChIKey: CYBDIZIFIAXJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(trifluoromethyl)pyrimidine-2-carbothioamide
• IUPAC传统名: 5-(trifluoromethyl)pyrimidine-2-carbothioamide
• 别名: 5-(TRIFLUOROMETHYL)PYRIMIDINE-2-CARBOTHIOAMIDE

理论计算性质

• Acid pKa: 10.628375
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2126323
• LogD (pH = 7.4): 1.212468
• Log P: 1.2126346
• 摩尔折射率: 45.4262 cm^3
• 极化性: 16.040092 Å^3
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%