({[(4-tert-butylphenyl)(hydrazinyl)methylidene]amino}amino)carbodithioic acid

• ChemBase编号: 86448
• 分子式: C12H18N4S2
• 平均质量: 282.42812
• 单一同位素质量: 282.0972886
• SMILES: N(=C(\c1ccc(cc1)C(C)(C)C)/NN)/NC(=S)S
• Canonical SMILES: NN/C(=N\NC(=S)S)/c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H18N4S2/c1-12(2,3)9-6-4-8(5-7-9)10(14-13)15-16-11(17)18/h4-7H,13H2,1-3H3,(H,14,15)(H2,16,17,18)
• InChIKey: MWFFWXYGPXCHCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({[(4-tert-butylphenyl)(hydrazinyl)methylidene]amino}amino)carbodithioic acid
• IUPAC传统名: {[(4-tert-butylphenyl)(hydrazinyl)methylidene]amino}aminocarbodithioic acid
• 别名: 2-[[4-(tert-butyl)phenyl](hydrazino)methylidene]hydrazine-1-carbodithioic acid

登记号

• MDL号: MFCD00221094
• PubChem SID: 162073564
• PubChem CID: 5925192

理论计算性质

• Acid pKa: 0.8784774
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.9746346
• LogD (pH = 7.4): 2.373839
• Log P: 3.3718202
• 摩尔折射率: 95.0835 cm^3
• 极化性: 32.250385 Å^3
• 极化表面积: 62.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true