5-imino-3-methyl-1-phenyl-Δ²-pyrazolin-4-dithiocarbamic acid | 31728-63-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-imino-3-methyl-1-phenyl-Δ²-pyrazolin-4-dithiocarbamic acid
• 英文别名: 1-phenyl-3-methyl-5-imino-2-pyrazoline-4-dithiocarboxylic acid；5-imino-3-methyl-1-phenyl-2-pyrazoline-4-dithiocarbamic acid；5-amino-3-methyl-1-phenyl-1H-pyrazole-4-carbodithioic acid；5-imino-3-methyl-1-phenyl-4H-pyrazole-4-carbodithioic acid
• CAS: 31728-63-9
• 化学式: C₁₁H₁₁N₃S₂
• 分子量: 249.36
• InChiKey: HVACMIVWLBYCJO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.73
• 重原子数：
  16.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  39.45
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  5-imino-3-methyl-1-phenyl-Δ²-pyrazolin-4-dithiocarbamic acid 在 三氯氧磷 作用下， 以 氯仿 为溶剂， 反应 2.0h， 以85%的产率得到5,5'-diimino-3,3'-dimethyl-1,1'-diphenyl-bi-4H-pyrazole-4,4'-dithiocarbamate
  参考文献：
  名称：

  Awad, Ibrahim M. A., Phosphorus, Sulfur and Silicon and the Related Elements, 1993, vol. 78, # 1-4, p. 237 - 250

  摘要：

  DOI：

文献信息

• HETEROCYCLO-SUBSTITUTED SULFA DRUGS: PART X. NOVEL 5-IMINO-δ²-PYRAZOLIN-4-DITHIOCARBAMYL-AZO DYES AS ANTIMICROBIAL AGENTS
  作者：Ibrahim M. A. Awad

  DOI：10.1080/10426509608046407

  日期：1996.7.1

  Synthesis of a series of novel azo-sulfa drugs as 5-imino-3-methyl-1-phenyl-Delta(2)-pyrazolin-4-dithiocarbamy-azo dyes (I-XV) are described via a reaction of 4-sulfamoyl and/or sulfonyl diazonium chloride with 5-imino-3-methyl 1-1-phenyl-Delta(2)-pyrazolin-4-dithiocarbam acid in acid medium. The corresponding iron, copper, mercury, cobalt, nickel, and lead chelates were obtained in 1:1 ligand-to-metal cation molar ratio at ice temperature as monochelate compounds (Iaf-XVaf). Furthermore, heating in 1:2 molar ratio gave di-chelate compounds (I'a-f-XV'a-f). All the synthesized azo-sulfa drugs (ligands) and their mono- and/or di-chelates were characterized by microanalysis, UV,IR and H-NMR spectroscopy and were screened in vitro for their antibacterial and antifungal activities.
• El-Gyar, S. A.; El-Gahami, M. A.; Kandeel, M. M., Phosphorus, Sulfur and Silicon and the Related Elements
  作者：El-Gyar, S. A.、El-Gahami, M. A.、Kandeel, M. M.

  DOI：——

  日期：——