Morpholinocarbonyl-isothiocyanat | 45891-21-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: Morpholinocarbonyl-isothiocyanat
• 英文别名: -carbonyl-isothiocyanat；Morpholinocarbonyl-senfoel；4-Morpholinecarbonyl isothiocyanate；morpholine-4-carbonyl isothiocyanate
• CAS: 45891-21-2
• 化学式: C₆H₈N₂O₂S
• 分子量: 172.208
• InChiKey: NVKNWJFWLGOVRF-UHFFFAOYSA-N

物化性质

• 熔点：
  20 °C
• 沸点：
  262.1±50.0 °C(Predicted)
• 密度：
  1.34±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  74
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  Morpholinocarbonyl-isothiocyanat 以78%的产率得到
  参考文献：
  名称：

  GOERDELER, J.;BARTSCH, H. -J., CHEM. BER., 1985, 118, N 10, 4196-4202

  摘要：

  DOI：
• 作为产物：
  描述：

  Morpholine-4-carbothioyl isocyanate 以 甲苯 为溶剂， 生成 Morpholinocarbonyl-isothiocyanat
  参考文献：
  名称：

  Goerdeler, Joachim; Bartsch, Hans-Juergen, Chemische Berichte, 1985, vol. 118, # 6, p. 2294 - 2299

  摘要：

  DOI：

文献信息

• 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。
• Quinoline and quinazoline derivatives and drugs containing the same
  申请人：——

  公开号：US20040132727A1

  公开（公告）日：2004-07-08

  There are provided compounds which can be used in the treatment of diseases mediated by the autophosphorylation of a PDGF receptor, specifically, compounds which can inhibit neointima formation hypertrophy. The compounds are those represented by formula (I) or pharmacologically acceptable salts or solvates thereof: 1 wherein R 1 and R 2 represent hydrogen, alkyl or the like; R 3 , R 4 , R 5 and R 6 represent hydrogen, halogen, alkyl, alkoxy or the like; R 11 and R 12 represent hydrogen, alkyl, alkylcarbonyl or the like; and A represents any one of formulae (i) to (x), provided that compounds wherein R 3 , R 4 , R 5 and R 6 represent hydrogen and A represents group (v) wherein u is 0 (zero) and R 19 represents phenyl optionally substituted by halogen, alkyl, or alkoxy are excluded.

  提供了一些化合物，可用于治疗由PDGF受体自磷酸化介导的疾病，特别是可抑制新内膜形成肥大的化合物。这些化合物由式（I）或其药理学上可接受的盐或溶剂表示：1其中R1和R2表示氢，烷基或类似物；R3、R4、R5和R6表示氢，卤素，烷基，烷氧基或类似物；R11和R12表示氢，烷基，烷基羰基或类似物；而A表示公式（i）到（x）中的任意一个，但其中R3、R4、R5和R6表示氢，A表示组（v）其中u为0（零）且R19表示苯基，可选地被卤素，烷基或烷氧基取代的化合物被排除。
• Novel urea-thiourea hybrids bearing 1,4-naphthoquinone moiety: Anti-inflammatory activity on mammalian macrophages by regulating intracellular PI3K pathway, and molecular docking study
  作者：Cagla Efeoglu、Derya Yetkin、Yahya Nural、Abdulilah Ece、Zeynel Seferoğlu、Furkan Ayaz

  DOI：10.1016/j.molstruc.2022.133284

  日期：2022.9

  for their anti-inflammatory activities. Therefore, in our study, we aimed to decipher their biological activities on mammalian macrophages. Macrophages were stimulated by LPS and pro-inflammatory TNF, IL6, GMCSF and IL12p40 cytokine production levels were measured in the presence of these derivatives by ELISA. Our results suggest that these derivatives on stimulated mammalian macrophages had anti-inflammatory

  本研究通过 2,3-diaminonaphthalene-1,4-dione 与各种异硫氰酸酯衍生物反应合成了 4 种带有 1,4-萘醌的新型脲硫脲杂化物，收率 75-88%，其分子结构为特点是使用1 H/ 13C NMR、FT-IR 和 HRMS 技术。脲-硫脲杂化物以其抗炎活性而闻名。因此，在我们的研究中，我们旨在破译它们对哺乳动物巨噬细胞的生物活性。LPS 刺激巨噬细胞，并通过 ELISA 在这些衍生物存在的情况下测量促炎 TNF、IL6、GMCSF 和 IL12p40 细胞因子的产生水平。我们的结果表明，受刺激的哺乳动物巨噬细胞上的这些衍生物具有抗炎活性。为了检查它们的细胞内作用机制，在我们的新型衍生物存在下通过流式细胞术测量细胞内磷酸化（活化）PI3K 蛋白水平。我们的研究结果表明，这些新型衍生物通过阻断 PI3K 活化和减少促炎细胞因子的产生对哺乳动物巨噬细胞具有抗炎活性。还采用分子对接计算来阐明我们研究的化合物与
• QUINOLINE AND QUINAZOLINE DERIVATIVES AND DRUGS CONTAINING THE SAME
  申请人：KIRIN BEER KABUSHIKI KAISHA

  公开号：EP1243582A1

  公开（公告）日：2002-09-25

  There are provided compounds which can be used in the treatment of diseases mediated by the autophosphorylation of a PDGF receptor, specifically, compounds which can inhibit neointima formation hypertrophy. The compounds are those represented by formula (I) or pharmacologically acceptable salts or solvates thereof: wherein R1 and R2 represent hydrogen, alkyl or the like; R3, R4, R5, and R6 represent hydrogen, halogen, alkyl, alkoxy or the like; R11 and R12 represent hydrogen, alkyl, alkylcarbonyl or the like; and A represents any one of formulae (i) to (x), provided that compounds wherein R3, R4, R5 and R6 represent hydrogen and A represents group (v) wherein u is 0 (zero) and R19 represents phenyl optionally substituted by halogen, alkyl, or alkoxy are excluded.

  提供了可用于治疗由 PDGF 受体自身磷酸化介导的疾病的化合物，特别是可抑制新内膜形成肥厚的化合物。这些化合物是式 (I) 所代表的化合物或其药理学上可接受的盐或溶液： 其中 R1 和 R2 代表氢、烷基或类似物；R3、R4、R5 和 R6 代表氢、卤素、烷基、烷氧基或类似物；R11 和 R12 代表氢、烷基、烷基羰基或类似物；A 代表式(i)至(x)中的任意一种，但不包括 R3、R4、R5 和 R6 代表氢且 A 代表基团(v)（其中 u 为 0（零）且 R19 代表任选被卤素、烷基或烷氧基取代的苯基）的化合物。
• Synthesis, characterization and biological evaluation of some thiourea derivatives bearing benzothiazole moiety as potential antimicrobial and anticancer agents
  作者：Sohail Saeed、Naghmana Rashid、Peter G. Jones、Muhammad Ali、Rizwan Hussain

  DOI：10.1016/j.ejmech.2009.12.016

  日期：2010.4

  Five series of thiourea derivatives bearing benzothiazole moiety (20 compounds) were efficiently synthesized and evaluated for antimicrobial and anticancer activities. The results indicated that the compounds possessed a broad spectrum of activity against the tested microorganisms and showed higher activity against fungi than bacteria. Compounds 1b, 2b, 3b, 4b and 5b exhibited the greatest antimicrobial activity. Preliminary study of the structure activity relationship revealed that electronic factors in benzothiazole rings had a great effect on the antimicrobial activity of these compounds. In preliminary MTT cytotoxicity studies, the thiourea derivatives (2d, 5c and 5d) were found most potent. In MCF-7 and HeLa cells, the IC50 values were observed in the range of 18-26 mu M and 38-46 mu M. respectively. (C) 2009 Elsevier Masson SAS. All rights reserved.