3-[(4-chloro-1-phenylbutylidene)amino]-1-(4-methylphenyl)thiourea

• ChemBase编号: 85560
• 分子式: C18H20ClN3S
• 平均质量: 345.8895
• 单一同位素质量: 345.10664634
• SMILES: N(=C(\c1ccccc1)/CCCCl)/NC(=S)Nc1ccc(cc1)C
• Canonical SMILES: ClCCC/C(=N\NC(=S)Nc1ccc(cc1)C)/c1ccccc1
• InChI: InChI=1S/C18H20ClN3S/c1-14-9-11-16(12-10-14)20-18(23)22-21-17(8-5-13-19)15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13H2,1H3,(H2,20,22,23)
• InChIKey: SLNMYNYYGTYKTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-chloro-1-phenylbutylidene)amino]-1-(4-methylphenyl)thiourea
• IUPAC传统名: 3-[(4-chloro-1-phenylbutylidene)amino]-1-(4-methylphenyl)thiourea
• 别名: N1-(4-methylphenyl)-2-(4-chloro-1-phenylbutylidene)hydrazine-1-carbothioamide

登记号

• MDL号: MFCD00111614
• PubChem SID: 162072676
• PubChem CID: 5712230

理论计算性质

• Acid pKa: 9.456498
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 5.327908
• LogD (pH = 7.4): 5.3245077
• Log P: 5.328113
• 摩尔折射率: 103.7553 cm^3
• 极化性: 39.1472 Å^3
• 极化表面积: 36.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false