ethyl 2-({[4-(trifluoromethyl)phenyl]carbamothioyl}amino)acetate

• ChemBase编号: 97757
• 分子式: C12H13F3N2O2S
• 平均质量: 306.3040296
• 单一同位素质量: 306.06498333
• SMILES: N(c1ccc(cc1)C(F)(F)F)C(=S)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=S)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O2S/c1-2-19-10(18)7-16-11(20)17-9-5-3-8(4-6-9)12(13,14)15/h3-6H,2,7H2,1H3,(H2,16,17,20)
• InChIKey: UKBLVGBXWIMYFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({[4-(trifluoromethyl)phenyl]carbamothioyl}amino)acetate
• IUPAC传统名: ethyl 2-({[4-(trifluoromethyl)phenyl]carbamothioyl}amino)acetate
• 别名: 1-(Ethoxycarbonylmethyl)-3-[4-(trifluoromethyl)phenyl]-2-thiourea; Ethyl 2-({[4-(trifluoromethyl)anilino]carbothioyl}amino)acetate 97%

登记号

• MDL号: MFCD00975552
• PubChem SID: 162084311
• PubChem CID: 2774404

理论计算性质

• Acid pKa: 9.4409685
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 2.8494418
• LogD (pH = 7.4): 2.8457518
• Log P: 2.8494902
• 摩尔折射率: 74.0613 cm^3
• 极化性: 27.1394 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 150-152°C

安全信息

• 保存注意事项: Irritant