4-amino-N-({[2-(trifluoromethyl)phenyl]carbamothioyl}amino)benzamide

• ChemBase编号: 96185
• 分子式: C15H13F3N4OS
• 平均质量: 354.3501296
• 单一同位素质量: 354.07621672
• SMILES: N(c1c(cccc1)C(F)(F)F)C(=S)NNC(=O)c1ccc(cc1)N
• Canonical SMILES: S=C(Nc1ccccc1C(F)(F)F)NNC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C15H13F3N4OS/c16-15(17,18)11-3-1-2-4-12(11)20-14(24)22-21-13(23)9-5-7-10(19)8-6-9/h1-8H,19H2,(H,21,23)(H2,20,22,24)
• InChIKey: WADBHHUTENKQDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-N-({[2-(trifluoromethyl)phenyl]carbamothioyl}amino)benzamide
• IUPAC传统名: 4-amino-N-({[2-(trifluoromethyl)phenyl]carbamothioyl}amino)benzamide
• 别名: 2-(4-aminobenzoyl)-N-[2-(trifluoromethyl)phenyl]hydrazine-1-carbothioamide

登记号

• MDL号: MFCD01935688
• PubChem SID: 162082834
• PubChem CID: 2781097

理论计算性质

• Acid pKa: 7.7019873
• 质子受体: 2
• 质子供体: 4
• LogD (pH = 5.5): 3.0760887
• LogD (pH = 7.4): 2.915791
• Log P: 3.0809278
• 摩尔折射率: 91.7991 cm^3
• 极化性: 32.50865 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true