ethyl N-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]carbamothioyl}carbamate

• ChemBase编号: 71415
• 分子式: C10H9ClF3N3O2S
• 平均质量: 327.7105696
• 单一同位素质量: 327.00560988
• SMILES: C(=S)(Nc1ncc(cc1Cl)C(F)(F)F)NC(=O)OCC
• Canonical SMILES: CCOC(=O)NC(=S)Nc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C10H9ClF3N3O2S/c1-2-19-9(18)17-8(20)16-7-6(11)3-5(4-15-7)10(12,13)14/h3-4H,2H2,1H3,(H2,15,16,17,18,20)
• InChIKey: PBDFIFSELOFIOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]carbamothioyl}carbamate
• IUPAC传统名: ethyl N-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]carbamothioyl}carbamate
• 别名: Ethyl N-{[3-chloro-5-(trifluoromethyl)-pyridin-2-yl]carbamothioyl}carbamate; ethyl N-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]carbamothioyl}carbamate

登记号

• MDL号: MFCD22383949
• PubChem SID: 162037005
• PubChem CID: 71299228

理论计算性质

• Acid pKa: 8.059383
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5894809
• LogD (pH = 7.4): 3.505679
• Log P: 3.5906658
• 摩尔折射率: 72.4618 cm^3
• 极化性: 26.544151 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT

产品相关信息

• 纯度: >95%; >97%