3-[(2-bromo-1-phenylethylidene)amino]-1-[2-(cyclohex-1-en-1-yl)ethyl]-3-(2-hydroxyethyl)thiourea

• ChemBase编号: 85573
• 分子式: C19H26BrN3OS
• 平均质量: 424.39824
• 单一同位素质量: 423.09799547
• SMILES: N(=C(\c1ccccc1)/CBr)/N(C(=S)NCCC1=CCCCC1)CCO
• Canonical SMILES: OCCN(C(=S)NCCC1=CCCCC1)/N=C(/c1ccccc1)\CBr
• InChI: InChI=1S/C19H26BrN3OS/c20-15-18(17-9-5-2-6-10-17)22-23(13-14-24)19(25)21-12-11-16-7-3-1-4-8-16/h2,5-7,9-10,24H,1,3-4,8,11-15H2,(H,21,25)
• InChIKey: ODIYRTVCCQQNSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-bromo-1-phenylethylidene)amino]-1-[2-(cyclohex-1-en-1-yl)ethyl]-3-(2-hydroxyethyl)thiourea
• IUPAC传统名: 3-[(2-bromo-1-phenylethylidene)amino]-1-[2-(cyclohex-1-en-1-yl)ethyl]-3-(2-hydroxyethyl)thiourea
• 别名: N1-(2-cyclohex-1-enylethyl)-2-(2-bromo-1-phenylethylidene)-1-(2-hydroxyethyl)hydrazine-1-carbothioamide

登记号

• MDL号: MFCD00101434
• PubChem SID: 162072689
• PubChem CID: 5712233

理论计算性质

• Acid pKa: 11.152316
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0657535
• LogD (pH = 7.4): 4.06575
• Log P: 4.0658374
• 摩尔折射率: 113.1468 cm^3
• 极化性: 42.930183 Å^3
• 极化表面积: 47.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true