N-picolinoyl-N'-thiobenzoyl hydrazine | 448963-68-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: N-picolinoyl-N'-thiobenzoyl hydrazine
• 英文别名: N-picolinoyl-N'-benzothioylhydrazide；N'-benzothioylpicolinohydrazide；N'-(benzenecarbonothioyl)pyridine-2-carbohydrazide
• CAS: 448963-68-6
• 化学式: C₁₃H₁₁N₃OS
• 分子量: 257.316
• InChiKey: IDNMJULFJSMPEA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  86.1
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  N-picolinoyl-N'-thiobenzoyl hydrazine 在 manganese (II) nitrate tetrahydrate 作用下， 以 乙醇 、 水 为溶剂， 反应 1.0h， 以78%的产率得到2-phenyl-5-(pyridin-2-yl)-1,3,4-thiadiazole
  参考文献：
  名称：

  5-苄基-N-苯基-1,3,4-噻二唑-2-胺，2-(5-苯基-1,3,4-噻二唑-2-基)的合成、光谱、X射线和DFT研究吡啶和2-(5-甲基-1,3,4-噻二唑-2-基硫基)-5-甲基-1,3,4-噻二唑通过Mn(II)催化反应获得

  摘要：

  摘要 新化合物 5-benzyl-N-phenyl-1,3,4-thiadiazol-2-amine (Bptha, 1), 2-(5-phenyl-1,3,4-thiadiazol-2-yl)pyridine (Pthp , 2) 和 2-(5-methyl-1,3,4-thiadiazole-2-ylthio)-5-methyl-1,3,4-thiadiazole (Mtmth, 3) 已在元素的帮助下合成和表征分析、IR、NMR 和单晶 X 射线数据。化合物1、2和3的结构通过分子内和分子间氢键稳定，并分别在空间群为P 1 、P21/n 和P 1 的单斜晶系中结晶。在反应过程中，取代的氨基硫脲/硫酰肼在硝酸锰 (II) 存在下通过失去 H2O 环化成相应的噻二唑，生成化合物 1 和 2。 然而在 5-甲基-1 的情况下发生缩合， 3,4-噻二唑-2-硫醇生成 2-(5-methyl-1

  DOI：

  10.1016/j.molstruc.2013.09.051
• 作为产物：
  描述：

  2-吡啶甲酰肼 、 2-巯基-S-硫代苯甲酰乙酸 在 溶剂黄146 、 sodium hydroxide 作用下， 反应 1.0h， 生成 N-picolinoyl-N'-thiobenzoyl hydrazine
  参考文献：
  名称：

  5-苄基-N-苯基-1,3,4-噻二唑-2-胺，2-(5-苯基-1,3,4-噻二唑-2-基)的合成、光谱、X射线和DFT研究吡啶和2-(5-甲基-1,3,4-噻二唑-2-基硫基)-5-甲基-1,3,4-噻二唑通过Mn(II)催化反应获得

  摘要：

  摘要 新化合物 5-benzyl-N-phenyl-1,3,4-thiadiazol-2-amine (Bptha, 1), 2-(5-phenyl-1,3,4-thiadiazol-2-yl)pyridine (Pthp , 2) 和 2-(5-methyl-1,3,4-thiadiazole-2-ylthio)-5-methyl-1,3,4-thiadiazole (Mtmth, 3) 已在元素的帮助下合成和表征分析、IR、NMR 和单晶 X 射线数据。化合物1、2和3的结构通过分子内和分子间氢键稳定，并分别在空间群为P 1 、P21/n 和P 1 的单斜晶系中结晶。在反应过程中，取代的氨基硫脲/硫酰肼在硝酸锰 (II) 存在下通过失去 H2O 环化成相应的噻二唑，生成化合物 1 和 2。 然而在 5-甲基-1 的情况下发生缩合， 3,4-噻二唑-2-硫醇生成 2-(5-methyl-1

  DOI：

  10.1016/j.molstruc.2013.09.051

文献信息

• Studies on N-picolinoyl-N′-benzothioylhydrazide and its Zn(II) complex: Synthesis, structure, antibacterial activity, thermal analysis and DFT calculation
  作者：S.K. Kushawaha、R.K. Dani、M.K. Bharty、U.K. Chaudhari、V.K. Sharma、R.N. Kharwar、N.K. Singh

  DOI：10.1016/j.molstruc.2014.01.043

  日期：2014.4

  A new Zn(II) complex [Zn(pbth)(2)] (where Hpbth = N-picolinoyl-N'-benzothioylhydrazide) has been synthesized and characterized by elemental analyses, IR, UV-Visible and single crystal X-ray data. The distorted octahedral complex [Zn(pbth)2] crystallizes in monoclinic system with space group C2/c and is stabilized by various types of inter and intramolecular extended hydrogen bonding providing supramolecular framework. The optimized molecular geometry of N-picolinoyl-N'-benzothioylhydrazide (Hpbth) and the zinc complex in the ground state have been calculated by using the DFT method using B3LYP functional with 6-311 G(d,p)(C,H,N,O,S)/Lanl2DZ basis set. The results of the optimized molecular geometry are presented and compared with the experimental X-ray diffraction data. In addition, quantum chemical calculations of Hpbth and the complex, molecular electrostatic potential (MEP), contour map and frontier molecular orbital analysis were performed. The solid state electrical conductivity and thermal behaviour (TGA) of the complex were investigated. The bioefficacy of the complex has been examined against the growth of bacteria in vitro to evaluate its anti-microbial potential. (C) 2014 Elsevier B.V. All rights reserved.
• SYNTHESIS, CHARACTERIZATION, AND BIOLOGICAL STUDIES ON COBALT (II), NICKEL(II), COPPER(II), AND ZINC(II) COMPLEXES WITH N-PICOL INOYL-N′-THIOBENZOYL HYDRAZINE
  作者：Nand K. Singh、Dileep K. Singh、Saty B. Singh

  DOI：10.1081/sim-120004441

  日期：2002.5.28

  Complexes of Co(II), Ni(II), Cu(II) and Zn(II) with N-picolinoyl-N'-thiobenzoyl hydrazine (H2L) have been prepared and characterized. Based on elemental analyses, infrared, magnetic, electronic, ESR and FAB mass spectra, squareplanar structures for [Cu(L)] and [Ni(HL)Cl], an octahedral structure for [Co(L)(H2O)(2)] and a mixed octahedral-squareplanar structure for [Ni(L)(H2O)] have been proposed. H2L and its soluble complexes have been screened against several bacteria and fungi.
• Syntheses, spectral, X-ray and DFT studies of 5-benzyl-N-phenyl-1,3,4-thiadiazol-2-amine, 2-(5-phenyl-1,3,4-thiadiazol-2-yl) pyridine and 2-(5-methyl-1,3,4-thiadiazole-2-ylthio)-5-methyl-1,3,4-thiadiazole obtained by Mn(II) catalyzed reactions
  作者：R.K. Dani、M.K. Bharty、S.K. Kushawaha、S. Paswan、Om Prakash、Ranjan K. Singh、N.K. Singh

  DOI：10.1016/j.molstruc.2013.09.051

  日期：2013.12

  compared with their single crystal X-ray data. The negative values of HOMO and LUMO energies for the molecules indicate that they are stable. The electronic transition from the ground state to the excited state due to a transfer of electrons from the HOMO to LUMO levels is mainly associated with the π⋯π transition.

  摘要 新化合物 5-benzyl-N-phenyl-1,3,4-thiadiazol-2-amine (Bptha, 1), 2-(5-phenyl-1,3,4-thiadiazol-2-yl)pyridine (Pthp , 2) 和 2-(5-methyl-1,3,4-thiadiazole-2-ylthio)-5-methyl-1,3,4-thiadiazole (Mtmth, 3) 已在元素的帮助下合成和表征分析、IR、NMR 和单晶 X 射线数据。化合物1、2和3的结构通过分子内和分子间氢键稳定，并分别在空间群为P 1 、P21/n 和P 1 的单斜晶系中结晶。在反应过程中，取代的氨基硫脲/硫酰肼在硝酸锰 (II) 存在下通过失去 H2O 环化成相应的噻二唑，生成化合物 1 和 2。 然而在 5-甲基-1 的情况下发生缩合， 3,4-噻二唑-2-硫醇生成 2-(5-methyl-1