N,N'-bis(3-pyridylformyl)-imidazoline-2-thione | 861219-14-9

• 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,N'-bis(3-pyridylformyl)-imidazoline-2-thione
• 英文别名: 1,3-bis(pyridine-3-carbonyl)imidazolidin-2-thioxo；N,N'-bis(3-pyridylformyl)imidazolidine-2-thione；bpit；3-bpit；[3-(Pyridine-3-carbonyl)-2-sulfanylideneimidazolidin-1-yl]-pyridin-3-ylmethanone；[3-(pyridine-3-carbonyl)-2-sulfanylideneimidazolidin-1-yl]-pyridin-3-ylmethanone
• CAS: 861219-14-9
• 化学式: C₁₅H₁₂N₄O₂S
• 分子量: 312.352
• InChiKey: GCDGRGUIRMYPNU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  98.5
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  N,N'-bis(3-pyridylformyl)-imidazoline-2-thione 、 水 、 mercury(II) iodide 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 以50%的产率得到[HgI2(N,N'-bis(3-pyridylformyl)-imidazoline-2-thione)]2*3H2O
  参考文献：
  名称：

  具有线性和角联吡啶配体的HgI2的自组装和三阶光学性质

  摘要：

  设计了两个双（吡啶基）配体：N，N'-双（4-吡啶基）-1,4-苯二甲酰胺（bpba）和N，N'-双（3-吡啶基甲酰基）咪唑烷-2-硫酮（糊状）并合成。线性配体bpba和角配体糊与HgI 2的自组装产生一维之字形聚合物{[HgI 2（bpba）]·1.5CH 3 OH} n（1）和双核金属lamcrocrocycle [HgI 2（bpit ）] 2·3H 2 O（2）。单晶X射线衍射分析表明，在1的晶体结构中，线性配体bpba处于反式构象，而在2的晶体结构中，角配体的bpit与HgI 2在顺式构象中相配，这两个配体的几何形状不同归因于形成两个HgI 2加合物的不同构架。对DMF溶液中1和2的三阶非线性光学（NLO）性质的确定表明，加合物1和2具有很强的NLO自聚焦作用。计算出的1和2的超极化率γ值分别为2.10×10 -29和3.24×10 -29 esu，与某些NLO材料的可比性相当。

  DOI：

  10.1016/j.ica.2005.03.051

文献信息

• Four 1D and 2D Cadmium(II) Complexes Based on Different Anions and Two Modified Bipyridyl Ligands: Syntheses, Structures, Thermogravimetric, and Fluorescent Properties
  作者：Linke Li、Jingjing Zhao、Changhong Wang、Sisi Yang、Hongwei Hou

  DOI：10.1002/zaac.201100324

  日期：2012.1

  types of infinite 1D helical chain structures, both of which contain 24-membered metallocyclic rings. Complex 3 is composed of 1D zigzag chains, which further form a 3D supramolecular architecture by weak C–H···S and S···I interactions. Complex 4 also features a 3D supramolecular network assembled from 2D rhombus-shaped layer through intermolecular hydrogen bonding. These structures indicate that the

  由 1, 3-bis(pyridine-3-carbonyl)imidazolidin-2-thioxo (3-bpit) 和 1, 3-bis(pyridine-4-carbonyl)imidazolidin-2- 构成的一系列镉 (II) 配位聚合物硫代(4-bpit)，即[Cd(SCN)2(3-bpit)2]·2(CH3OH)}n(1)，[Cd(NO3)2(3-bpit)2]·2 (CH3OH)}n(2)、[CdI2(4-bpit)]n (3) 和 [CdCl2(4-bpit)4]n (4) 被制备并通过单晶 X 射线衍射表征。配合物 1 和 2 显示出不同类型的无限一维螺旋链结构，两者都包含 24 元金属环。复合物 3 由 1D 之字形链组成，通过弱 C–H…S 和 S…I 相互作用进一步形成 3D 超分子结构。复合物 4 还具有由 2D 菱形层通过分子间氢键组装而成的 3D
• Two Picolinamide-Based Zn(II) Coordination Polymers: Syntheses, Structures, and Catalytic Activities
  作者：Linke Li、Hongchang Yao、Jingjing Zhao、Zhihui Yang、Hongwei Hou

  DOI：10.1080/15533174.2011.609227

  日期：2012.1.1

  Two picolinamide-based zinc(II) coordination polymers [Zn(SO4)(3-bpit) (CH3OH)(2)]center dot 2CH(3)OH}(n) (1)(3-bpit = N,N'-bis(3-pyridylformyl)imidazolidine-2-thione) and [Zn(SCN)(2)(4-bpit)](n) (2) (4-bpit = N,N'-bis(4-pyridylformyl)imidazolidine -2-thione) have been synthesized and structurally characterized. In complexes 1 and 2, the picolinamide-based ligands, 3-bpit and 4-bpit, function as bridging bidentate mode, leading to polymeric structures. Complex 1 is a two-dimensional coordination polymer while 2 exhibits a one-dimensional chain structure. The hydrolysis of 4-nitrophenyl acetate catalyzed by complexes 1 and 2 under mild conditions was also investigated.
• Two cobalt(II) one-dimensional ribbon of rings polymers: Syntheses, structures and non-linear optical properties
  作者：Linke Li、Haiyan Yang、Yinglin Song、Hongwei Hou、Yaoting Fan

  DOI：10.1016/j.ica.2006.01.031

  日期：2006.4

  Two cobalt(II) coordination polymers [Co(SCN)(2)(3-bpit)(2)](.)2CH(3)OH}(n) (1) (3-bpit=NN'-bis(3-pyridylformyi)imidazolidine-2thione) and [Co(SCN)(2)(4-bpit)2](CH3OHCH3CN)-C-.-C-.}(n) (2) (4-bpit = N,N'-bis(4-pyridylformyl)imidazolidine-2-thione) have been synthesized for study of the third-order non-linear properties. X-ray crystal structural analyses reveal that the two polymers show the same topological motif: a ribbon of rings. Their third-order non-linear optical (NLO) properties in DMF solution have been studied by Z-scan techniques with a linearly polarized laser light (lambda = 532 nm; pulse widths = 7 ns). Both of them exhibit strong self-focusing effect. The third-order NLO susceptibility chi((3)) values are calculated to be 2.61 x 10(-11) esu (1) and 2.76 x 10(-11) esu (2), respectively. The values are comparable to those of the reported good NLO materials. (c) 2006 Elsevier B.V. All rights reserved.
• Self-assembly and third-order optical properties of HgI2 with linear and angular bipyridine ligands
  作者：Linke Li、Yinglin Song、Hongwei Hou、Zhishan Liu、Yaoting Fan、Yu Zhu

  DOI：10.1016/j.ica.2005.03.051

  日期：2005.7

  Two bis(pyridyl) ligands: N , N ′-bis(4-pyridyl)-1,4-benzenedicarboxamide (bpba) and N , N ′-bis(3-pyridylformyl)imidazolidine-2-thione (bpit) have been designed and synthesized. Self-assembly of the linear ligand bpba and angular ligand bpit with HgI 2 results in a one-dimensional zigzag polymer [HgI 2 (bpba)] · 1.5CH 3 OH} n ( 1 ) and a binuclear metallamacrocycle [HgI 2 (bpit)] 2 · 3H 2 O ( 2 )

  设计了两个双（吡啶基）配体：N，N'-双（4-吡啶基）-1,4-苯二甲酰胺（bpba）和N，N'-双（3-吡啶基甲酰基）咪唑烷-2-硫酮（糊状）并合成。线性配体bpba和角配体糊与HgI 2的自组装产生一维之字形聚合物[HgI 2（bpba）]·1.5CH 3 OH} n（1）和双核金属lamcrocrocycle [HgI 2（bpit ）] 2·3H 2 O（2）。单晶X射线衍射分析表明，在1的晶体结构中，线性配体bpba处于反式构象，而在2的晶体结构中，角配体的bpit与HgI 2在顺式构象中相配，这两个配体的几何形状不同归因于形成两个HgI 2加合物的不同构架。对DMF溶液中1和2的三阶非线性光学（NLO）性质的确定表明，加合物1和2具有很强的NLO自聚焦作用。计算出的1和2的超极化率γ值分别为2.10×10 -29和3.24×10 -29 esu，与某些NLO材料的可比性相当。