{[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}thiourea

• ChemBase编号: 74566
• 分子式: C13H15N5S
• 平均质量: 273.3567
• 单一同位素质量: 273.10481651
• SMILES: n1(c2ccccc2)nc(C)c(c1C)/C=N/NC(=S)N
• Canonical SMILES: NC(=S)N/N=C/c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C13H15N5S/c1-9-12(8-15-16-13(14)19)10(2)18(17-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H3,14,16,19)
• InChIKey: HLFIXIJOOSCFGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}thiourea
• IUPAC传统名: [(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]aminothiourea
• 别名: Amino{[1-aza-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)vinyl]amino}methane-1-thione

登记号

• MDL号: MFCD01567435
• PubChem SID: 162039485
• PubChem CID: 6877253

理论计算性质

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.700268
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0812013
• LogD (pH = 7.4): 2.0820193
• Log P: 2.0820343
• 摩尔折射率: 82.3355 cm^3
• 极化性: 31.055847 Å^3
• 极化表面积: 68.23 Å^2