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

• ChemBase编号: 97720
• 分子式: C11H12ClF3N4O2S
• 平均质量: 356.7517896
• 单一同位素质量: 356.03215898
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)NNC(=S)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=S)NNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H12ClF3N4O2S/c1-2-21-8(20)5-17-10(22)19-18-9-7(12)3-6(4-16-9)11(13,14)15/h3-4H,2,5H2,1H3,(H,16,18)(H2,17,19,22)
• InChIKey: GBOQLZHDNHNXBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[({[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}carbamothioyl)amino]acetate
• IUPAC传统名: ethyl 2-[({[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}carbamothioyl)amino]acetate
• 别名: 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(ethoxycarbonylmethyl)-3-thiosemicarbazide

登记号

• MDL号: MFCD00975544
• PubChem SID: 162084283
• PubChem CID: 2774340

理论计算性质

• Acid pKa: 13.107741
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6910853
• LogD (pH = 7.4): 2.6912751
• Log P: 2.6912785
• 摩尔折射率: 80.2482 cm^3
• 极化性: 29.51167 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 196-198°C

安全信息

• 保存注意事项: Irritant