3-[(2-bromo-1-phenylethylidene)amino]-1-[(4-chlorophenyl)methyl]-3-(2-hydroxyethyl)thiourea

• ChemBase编号: 85574
• 分子式: C18H19BrClN3OS
• 平均质量: 440.78496
• 单一同位素质量: 439.01207292
• SMILES: N(=C(\c1ccccc1)/CBr)/N(C(=S)NCc1ccc(cc1)Cl)CCO
• Canonical SMILES: OCCN(C(=S)NCc1ccc(cc1)Cl)/N=C(/c1ccccc1)\CBr
• InChI: InChI=1S/C18H19BrClN3OS/c19-12-17(15-4-2-1-3-5-15)22-23(10-11-24)18(25)21-13-14-6-8-16(20)9-7-14/h1-9,24H,10-13H2,(H,21,25)
• InChIKey: VQZLQHIUZHQQNL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00100472
• PubChem SID: 162072690
• PubChem CID: 5712234

理论计算性质

• Acid pKa: 11.042887
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.318996
• LogD (pH = 7.4): 4.318927
• Log P: 4.3190365
• 摩尔折射率: 111.2912 cm^3
• 极化性: 42.505928 Å^3
• 极化表面积: 47.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true