N-[(E)-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)methyleneamino]piperidine-1-carbothioamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-[(E)-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)methyleneamino]piperidine-1-carbothioamide
• 英文别名: N-[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]piperidine-1-carbothioamide
• 化学式: C₁₈H₂₃N₅OS
• 分子量: 357.48
• InChiKey: GGVFHMCXWXXSJH-CPNJWEJPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  83.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  piperidine-1-carbothioic acid hydrazide 、 4-安替比林甲醛 在 硫酸 作用下， 以 乙醇 为溶剂， 生成 N-[(E)-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)methyleneamino]piperidine-1-carbothioamide
  参考文献：
  名称：

  摘要：

  Reaction of 4-formylantipyrine with N(4)-dimethylthiosemicarbazide and 3-piperidylthiosemicarbazide produces the N(4)-dimethylthiosemicarbazone (1), and the 3-piperidylthiosemicarbazone (2), respectively. Compound 1 is triclinic, space group P-1 with a = 6.329(1) Angstrom, b = 11.699(1) Angstrom, c = 11.943(1) Angstrom, alpha = 65.83(1)degrees, = 80.83(1)degrees, gamma = 84.90(1)degrees, and V = 796.1(1) Angstrom(3) with Z = 2, for D-calc = 1.324 g/cm(3). Compound 2 is triclinic, space group P-1 with a = 6.784(1) Angstrom, b = 10.485(2) Angstrom, c = 13.462(3) Angstrom, alpha = 102.05(2)degrees, = 98.61(2)degrees, gamma = 101.32(2)degrees, and V = 899.8(5) Angstrom(3) with Z = 2, for D-calc = 1.319 g/cm(3). Reaction of 4-aminoantipyrine with phenyl isothiocyanate produced N-antipyrine-N'-phenylthiourea (3). Compound 3 is monoclinic, space group P2(1)/n with a = 6.863(7) Angstrom, b = 15.361(3) Angstrom, c = 16.332(5) Angstrom, = 90.35(6)degrees, and V = 1720.7(18) Angstrom(3) with Z = 4, for D-calc = 1.306 g/cm(3). Compounds 1 and 2 have intermolecular hydrogen bonding between the carbonyl oxygen of the antipyrine moiety and the NH hydrogen of the thiosemicarbazone moiety. In 3 the two unique molecules are held together as a dimer by interactions of the two thiourea NH's and the antipyrine moiety's oxygen.

  DOI：

  10.1023/a:1023218724180