1-(4-nitrobenzoyl)-3-(thiazol-2-yl)thiourea | 99974-37-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-(4-nitrobenzoyl)-3-(thiazol-2-yl)thiourea
• 英文别名: N-(4-nitro-benzoyl)-N'-thiazol-2-yl-thiourea；N-(4-Nitro-benzoyl)-N'-thiazol-2-yl-thioharnstoff；N-(4-Nitrobenzoyl)-N'-(1,3-thiazol-2-YL)thiourea；4-nitro-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide
• CAS: 99974-37-5
• 化学式: C₁₁H₈N₄O₃S₂
• 分子量: 308.342
• InChiKey: NQAZUJLIKXAPOW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  20
• 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：
  160
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2-氨基噻唑 、 对硝基苯甲酰异硫氰酸盐 以 丙酮 为溶剂， 反应 1.5h， 生成 1-(4-nitrobenzoyl)-3-(thiazol-2-yl)thiourea
  参考文献：
  名称：

  Synthesis, spectroscopic characterization, crystal structure and antifungal activity of thiourea derivatives containing a thiazole moiety

  摘要：

  摘要：合成了四种含有噻唑基团的新型硫脲衍生物，并通过红外光谱、1H和13C核磁共振、质谱和元素分析进行了表征。通过单晶X射线衍射数据确定了1a的晶体结构。它在单斜晶系P21/n空间群中结晶，晶胞参数为a=11.7752(6) Å，b=3.8677(2) Å，c=27.4126(13) Å和β=92.734(5) Å。存在一种强的分子内氢键类型为N-H⋯O，H⋯O距离为2.5869(19) Å。还讨论了质谱碎片图谱。通过浸泡微量稀释法和毒害食品技术研究了合成化合物的抗真菌活性。化合物1b和1c具有广谱的抗真菌活性。

  DOI：

  10.2478/s11532-010-0014-2

文献信息

• Two-component initiator system (amine-free) with very good storage stability and particular suitability for acid systems
  申请人：Utterodt Andreas

  公开号：US20070040151A1

  公开（公告）日：2007-02-22

  A two-component initiator system having accelerators for curing polymerizable materials comprising the following components: (a) a hydroperoxide compound containing one or more hydroperoxide groups that are bound to a tertiary carbon; (b) a thiourea derivative; and (c) as accelerator, a copper compound which is soluble in the preparation is preferably free of amine and is particularly suited for polymerizable dental compositions.
• Synthesis, spectroscopic characterization, crystal structure and antifungal activity of thiourea derivatives containing a thiazole moiety
  作者：Sohail Saeed、Naghmana Rashid、Peter Jones、Rizwan Hussain、Moazzam Bhatti

  DOI：10.2478/s11532-010-0014-2

  日期：2010.6.1

  Four novel thiourea derivatives containing a thiazole moiety were synthesized and characterized by IR, 1H and 13C NMR, mass spectrometry and elemental analysis. The crystal structure of 1a was determined from single crystal X-ray diffraction data. It crystallizes in monoclinic space group P21/n with unit cell dimensions a = 11.7752(6) Å, b= 3.8677(2) Å, c= 27.4126(13) Å and β = 92.734(5) Å. There is a strong intramolecular hydrogen bond of the type N-H⋯O, with H⋯O distance of 2.5869(19) Å. The mass fragmentation pattern has also been discussed. The antifungal activity of the synthesized compounds was studied by broth micro-dilution method and poisoned food technique. The compounds 1b and 1c possessed a broad spectrum of antifungal activity.

  摘要：合成了四种含有噻唑基团的新型硫脲衍生物，并通过红外光谱、1H和13C核磁共振、质谱和元素分析进行了表征。通过单晶X射线衍射数据确定了1a的晶体结构。它在单斜晶系P21/n空间群中结晶，晶胞参数为a=11.7752(6) Å，b=3.8677(2) Å，c=27.4126(13) Å和β=92.734(5) Å。存在一种强的分子内氢键类型为N-H⋯O，H⋯O距离为2.5869(19) Å。还讨论了质谱碎片图谱。通过浸泡微量稀释法和毒害食品技术研究了合成化合物的抗真菌活性。化合物1b和1c具有广谱的抗真菌活性。