3-[(2-bromo-1-phenylethylidene)amino]-3-(2-hydroxyethyl)-1-[4-(trifluoromethoxy)phenyl]thiourea

• ChemBase编号: 96349
• 分子式: C18H17BrF3N3O2S
• 平均质量: 476.3106896
• 单一同位素质量: 475.01769446
• SMILES: N(=C(\c1ccccc1)/CBr)/N(C(=S)Nc1ccc(cc1)OC(F)(F)F)CCO
• Canonical SMILES: OCCN(C(=S)Nc1ccc(cc1)OC(F)(F)F)/N=C(/c1ccccc1)\CBr
• InChI: InChI=1S/C18H17BrF3N3O2S/c19-12-16(13-4-2-1-3-5-13)24-25(10-11-26)17(28)23-14-6-8-15(9-7-14)27-18(20,21)22/h1-9,26H,10-12H2,(H,23,28)
• InChIKey: PRSSGUCBTCSQJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-bromo-1-phenylethylidene)amino]-3-(2-hydroxyethyl)-1-[4-(trifluoromethoxy)phenyl]thiourea
• IUPAC传统名: 3-[(2-bromo-1-phenylethylidene)amino]-3-(2-hydroxyethyl)-1-[4-(trifluoromethoxy)phenyl]thiourea
• 别名: N1-[4-(trifluoromethoxy)phenyl]-2-(2-bromo-1-phenylethylidene)-1-(2-hydroxyethyl)hydrazine-1-carbothioamide

登记号

• MDL号: MFCD00099156
• PubChem SID: 162082998
• PubChem CID: 9582316

理论计算性质

• Acid pKa: 9.310635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.43913
• LogD (pH = 7.4): 5.4341617
• Log P: 5.439199
• 摩尔折射率: 106.5025 cm^3
• 极化性: 40.734314 Å^3
• 极化表面积: 57.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false