3-({[2-(trifluoromethyl)phenyl]carbamothioyl}amino)propanoic acid

• ChemBase编号: 101908
• 分子式: C11H11F3N2O2S
• 平均质量: 292.2774496
• 单一同位素质量: 292.04933326
• SMILES: C(c1c(NC(=S)NCCC(=O)O)cccc1)(F)(F)F
• Canonical SMILES: OC(=O)CCNC(=S)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H11F3N2O2S/c12-11(13,14)7-3-1-2-4-8(7)16-10(19)15-6-5-9(17)18/h1-4H,5-6H2,(H,17,18)(H2,15,16,19)
• InChIKey: XYMHGKUYYQCCBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(trifluoromethyl)phenyl]carbamothioyl}amino)propanoic acid
• IUPAC传统名: 3-({[2-(trifluoromethyl)phenyl]carbamothioyl}amino)propanoic acid
• 别名: 3-({[2-(trifluoromethyl)anilino]carbothioyl}amino)propanoic acid

登记号

• CAS号: 519056-57-6
• MDL号: MFCD00125471
• PubChem SID: 162088410
• PubChem CID: 2730331

理论计算性质

• Acid pKa: 4.2539124
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.315908
• LogD (pH = 7.4): -0.41980985
• Log P: 2.5838008
• 摩尔折射率: 69.243 cm^3
• 极化性: 25.10009 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%