di-2-pyridyl ketone N⁴,N⁴-(butane-1,4-diyl)thiosemicarbazone | 152095-17-5

• 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: di-2-pyridyl ketone N⁴,N⁴-(butane-1,4-diyl)thiosemicarbazone
• 英文别名: N-(dipyridin-2-ylmethylideneamino)pyrrolidine-1-carbothioamide
• CAS: 152095-17-5
• 化学式: C₁₆H₁₇N₅S
• 分子量: 311.41
• InChiKey: LYJZMZGCGWFTGQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  85.5
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  manganese (II) acetate tetrahydrate 、 di-2-pyridyl ketone N⁴,N⁴-(butane-1,4-diyl)thiosemicarbazone 以 乙醇 为溶剂， 生成
  参考文献：
  名称：

  Manganese(II) complexes of substituted di-2-pyridyl ketone thiosemicarbazones: Structural and spectral studies

  摘要：

  The reaction between manganese(II) acetate and two substituted thiosemicarbazones derived from di-2-pyridyl ketone (HL) in 1:2 molar ratio produces new complexes of general formula [MnL2]. The thiosemicarbazone moiety in HL deprotonates and gets coordinated to Mn(II) through the azomethine nitrogen, one of the pyridyl nitrogens, and the thiolate sulfur in both the complexes. The crystal structure of [MnL2] was established by single crystal X-ray diffraction and the compound crystallizes into a monoclinic lattice with P2(1)/c space group. Manganese(11) exists in a distorted octahedral geometry in the complexes. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2005.07.013
• 作为产物：
  描述：

  2-二吡啶基酮 、 pyrrolidine-1-carbothioic acid hydrazide 以 甲醇 、 溶剂黄146 为溶剂， 反应 3.0h， 生成 di-2-pyridyl ketone N⁴,N⁴-(butane-1,4-diyl)thiosemicarbazone
  参考文献：
  名称：

  Di-2-pyridyl ketoneN⁴,N⁴-(butane-1,4-diyl)thiosemicarbazone

  摘要：

  The title compound, C16H17N5S, is in the thione form and crystallizes with two independent molecules in the asymmetric unit. In both molecules, the pentamethyleneimine five-membered ring adopts an envelope conformation, and in one of the molecules this ring shows positional disorder. The thione S and hydrazine N atoms are in the Z configuration with respect to the C-N bond.

  DOI：

  10.1107/s0108270102017699

文献信息

• Structural and spectral studies of nickel(II) complexes of di-2-pyridyl ketone N4,N4-(butane-1,4-diyl) thiosemicarbazone
  作者：Varughese Philip、V Suni、Maliyeckal R Prathapachandra Kurup、Munirathinam Nethaji

  DOI：10.1016/j.poly.2004.02.004

  日期：2004.4

  diffraction studies reveal that the thiosemicarbazone is bonded to the nickel(II) centre as an NNS donor ligand coordinating through one of the pyridine nitrogens, azomethine nitrogen and thiolate sulfur. Magnetic susceptibility measurements at room temperature indicate the diamagnetic nature of all the complexes. 1H NMR, UV/Vis and IR spectroscopic data are consistent with the structures of compounds 1 and

  使用二-2-吡啶基酮N 4，N 4-（丁烷-1 ）合成了一系列有趣的三种通式为[NiLX]· H 2 O（X = Cl，N 3和NCS）的Ni（II）配合物。  （4-二基）硫代半碳酮（HL）。化合物NiLCl（1）和NiL（N 3）（2）的结构已通过单晶X射线晶体学和Pbca解析。空间组。电子光谱数据表明所有配合物中镍（II）周围呈方形平面几何形状。X射线衍射研究表明，硫代半碳zone作为NNS供体配体键合到镍（II）中心，该配体通过吡啶氮，偶氮甲碱氮和硫醇盐硫中的一种进行配位。在室温下的磁化率测量表明所有配合物的抗磁性质。1 H NMR，UV / Vis和IR光谱数据与由晶体学结果得出的化合物1和2的结构一致，化合物NiL（NCS）（3）的光谱数据表明其结构类似于氯代和叠氮基衍生物。
• Copper(II) complexes derived from di-2-pyridyl ketone N(4),N(4)-(butane-1,4-diyl)thiosemicarbazone: Crystal structure and spectral studies
  作者：Varughese Philip、V. Suni、Maliyeckal R. Prathapachandra Kurup、Munirathinam Nethaji

  DOI：10.1016/j.poly.2005.12.023

  日期：2006.6

  Neutral copper(II) complexes with a tetradentate NNNS Schiff base have been synthesized using the ligand, di-2-pyridyl ketone N(4),N(4)-(butane-1,4-diyl)thiosemicarbazone (HL). A series of five binuclear complexes of HL with general stoichiometry CuLX [X= Cl (1), Br (2), NO3 (3), N-3, (4) and SCN (5)], another dinuclear complex [Cu2LCl3] (6) with copper(II) chloride, and a tetranuclear complex [Cu4L4(SO4)(2)] (7) with copper(II) sulfate were also synthesized. The crystal structure of (Cu2L2(SO4)](2) center dot 3H(2)O has been determined by X-ray diffraction studies. Crystal analysis shows that the complex is tetranuclear with five coordinated copper centers. (c) 2006 Elsevier Ltd. All rights reserved.
• [Di-2-pyridyl ketone<i>N</i>⁴,<i>N</i>⁴-(butane-1,4-diyl)thiosemicarbazonato-κ³<i>N</i>,<i>N</i>′,<i>S</i>]dioxovanadium(V)
  作者：Varughese Philip、E. Manoj、M. R. Prathapachandra Kurup、Munirathinam Nethaji

  DOI：10.1107/s0108270105030337

  日期：2005.11.15

  The V(V) atom in the title complex, [V(C(16)H(16)N(5)S)O(2)], is five-coordinate in a highly distorted square-pyramidal geometry, with the pyridyl N, the azomethine N and the thiolate S atoms of the di-2-pyridyl ketone N(4),N(4)-(butane-1,4-diyl)thiosemicarbazone ligand and one oxo ligand occupying the basal coordination positions, while the second oxo ligand occupies the apical position. The molecules are interconnected by weak intermolecular interactions, mainly of the C-H...O type, involving the oxo atoms.