1-{[3-chloro-3-(4-chlorophenyl)prop-2-en-1-ylidene]amino}-3-[4-methoxy-2-(trifluoromethyl)phenyl]thiourea

• ChemBase编号: 95949
• 分子式: C18H14Cl2F3N3OS
• 平均质量: 448.2894696
• 单一同位素质量: 447.0186731
• SMILES: N(c1ccc(cc1C(F)(F)F)OC)C(=S)N/N=C/C=C(/c1ccc(cc1)Cl)\Cl
• Canonical SMILES: COc1ccc(c(c1)C(F)(F)F)NC(=S)N/N=C/C=C(/c1ccc(cc1)Cl)\Cl
• InChI: InChI=1S/C18H14Cl2F3N3OS/c1-27-13-6-7-16(14(10-13)18(21,22)23)25-17(28)26-24-9-8-15(20)11-2-4-12(19)5-3-11/h2-10H,1H3,(H2,25,26,28)
• InChIKey: LTBMNFZBNXPHQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-chloro-3-(4-chlorophenyl)prop-2-en-1-ylidene]amino}-3-[4-methoxy-2-(trifluoromethyl)phenyl]thiourea
• IUPAC传统名: 1-{[3-chloro-3-(4-chlorophenyl)prop-2-en-1-ylidene]amino}-3-[4-methoxy-2-(trifluoromethyl)phenyl]thiourea
• 别名: N1-[4-methoxy-2-(trifluoromethyl)phenyl]-2-[3-chloro-3-(4-chlorophenyl)prop-2-enylidene]hydrazine-1-carbothioamide

登记号

• MDL号: MFCD00206800
• PubChem SID: 162082598
• PubChem CID: 9582302

理论计算性质

• Acid pKa: 9.066742
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.676412
• LogD (pH = 7.4): 5.6677485
• Log P: 5.6765356
• 摩尔折射率: 112.1381 cm^3
• 极化性: 40.86095 Å^3
• 极化表面积: 45.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false