N,N-dimethyl-2-((5-methyl-1H-pyrazol-3-yl)methylidene)hydrazinecarbothioamide | 934185-49-6

• 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,N-dimethyl-2-((5-methyl-1H-pyrazol-3-yl)methylidene)hydrazinecarbothioamide
• 英文别名: 5-methyl-3-formylpyrazole N(4)-dimethyl thiosemicarbazone
• CAS: 934185-49-6
• 化学式: C₈H₁₃N₅S
• 分子量: 211.291
• InChiKey: YLLYXWMJDNTVNC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.49
• 重原子数：
  14.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  56.31
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  bis(acetylacetonate)oxovanadium 、 N,N-dimethyl-2-((5-methyl-1H-pyrazol-3-yl)methylidene)hydrazinecarbothioamide 在 air 作用下， 以 乙醇 为溶剂， 以69%的产率得到cis-VO2(5-methyl-3-formylpyrazole N(4)-dimethyl thiosemicarbazonate)
  参考文献：
  名称：

  Synthesis and structural studies on di-oxovanadium(V) complexes of N(4)-substituted pyrazole based thiosemicarbazones

  摘要：

  Three mononuclear cis-dioxovanadium(V) complexes of tridentate thiosemicarbazones derived from 5-methyl-3-formylpyrazole (MPA) and N(4) -methyl/ethyl/dimethyl thiosemicarbazide have been synthesized and characterized. Single crystal X-ray analyses were performed with [VO2L1] (1), [VO2L2] (2) and [VO2L3] (3), where L-1, L-2 and L-3 denote the [1 + 1] thiosemicarbazone mono-anions derived from MPA and N(4)-substituted methyl/ethyl/dimethyl thiosemicarbazide respectively. In all the complexes the vanadium atom is in a distorted square pyramidal geometry with a N2SO2 chromophore. The interesting finding in the work is that in complexes 1 and 2, the thioimine nitrogen unusually participates in coordination whereas in 3 it is the azomethine nitrogen (quite usual) which is involved in the coordination process. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2006.09.005
• 作为产物：
  描述：

  4,4-二甲基-3-氨基硫脲单水合物 、 5-甲基-1H-吡唑-3-甲醛 以 乙醇 为溶剂， 生成 N,N-dimethyl-2-((5-methyl-1H-pyrazol-3-yl)methylidene)hydrazinecarbothioamide
  参考文献：
  名称：

  Jana, Atanu; Konar, Saugata; Ray, Sangita, Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical, 2011, vol. 50, # 9-10, p. 1334 - 1342

  摘要：

  DOI：