3-{[2-bromo-1-(4-methylphenyl)ethylidene]amino}-3-(2-hydroxyethyl)-1-(4-methoxyphenyl)thiourea

• ChemBase编号: 85572
• 分子式: C19H22BrN3O2S
• 平均质量: 436.36588
• 单一同位素质量: 435.06160996
• SMILES: N(=C(\c1ccc(cc1)C)/CBr)/N(C(=S)Nc1ccc(cc1)OC)CCO
• Canonical SMILES: OCCN(C(=S)Nc1ccc(cc1)OC)/N=C(/c1ccc(cc1)C)\CBr
• InChI: InChI=1S/C19H22BrN3O2S/c1-14-3-5-15(6-4-14)18(13-20)22-23(11-12-24)19(26)21-16-7-9-17(25-2)10-8-16/h3-10,24H,11-13H2,1-2H3,(H,21,26)
• InChIKey: BCKMOJQDDZGXFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-bromo-1-(4-methylphenyl)ethylidene]amino}-3-(2-hydroxyethyl)-1-(4-methoxyphenyl)thiourea
• IUPAC传统名: 3-{[2-bromo-1-(4-methylphenyl)ethylidene]amino}-3-(2-hydroxyethyl)-1-(4-methoxyphenyl)thiourea
• 别名: N1-(4-methoxyphenyl)-2-[2-bromo-1-(4-methylphenyl)ethylidene]-1-(2-hydroxyethyl)hydrazine-1-carbothioamide

登记号

• MDL号: MFCD00099487
• PubChem SID: 162072688
• PubChem CID: 9582845

理论计算性质

• Acid pKa: 9.329609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3637443
• LogD (pH = 7.4): 4.359014
• Log P: 4.3638372
• 摩尔折射率: 114.9366 cm^3
• 极化性: 43.06099 Å^3
• 极化表面积: 57.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true