1-(4-methylsulfanyl-phenyl)-ethanone semicarbazone | 40028-95-3

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 1-(4-methylsulfanyl-phenyl)-ethanone semicarbazone
• 英文别名: 1-(4-Methylmercapto-phenyl)-aethanon-semicarbazon；[1-(4-Methylsulfanylphenyl)ethylideneamino]urea；[1-(4-methylsulfanylphenyl)ethylideneamino]urea
• CAS: 40028-95-3
• 化学式: C₁₀H₁₃N₃OS
• mdl: MFCD11263972
• 分子量: 223.299
• InChiKey: QDLTYVKAAOHCBQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  92.8
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-(4-methylsulfanyl-phenyl)-ethanone semicarbazone 生成 4-ethynylthioanisole
  参考文献：
  名称：

  Investigations of Substituent Effects by Nuclear Magnetic Resonance Spectroscopy and All-valence Electron Molecular Orbital Calculations. IV. 4-Substituted Phenylacetylenes

  摘要：

  已确定18个4-取代苯基乙炔化合物的 ¹³C和¹H谱图，并通过CNDO/2分子轨道计算估算了碳电荷密度。这些参数与 σ₁和 σ_R⁰的相关性表明，取代基效应传递的重要机制是场、共振和π极化效应，正如之前对4-取代苯乙烯所注意到的。提供的证据表明，这些化合物的¹H和¹³C化学位移都反映了基态电荷密度。对各种芳香衍生物进行的CNDO/2计算表明，这些衍生物中的¹⁹F化学位移的σ₁依赖性可能主要是由π极化引起的。

  DOI：

  10.1139/v75-053
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 生成 1-(4-methylsulfanyl-phenyl)-ethanone semicarbazone
  参考文献：
  名称：

  Cagniant, Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1948, vol. 226, p. 1133

  摘要：

  DOI：

文献信息

• New pyrazole derivatives containing 1,2,4-triazoles and benzoxazoles as potent antimicrobial and analgesic agents
  作者：A.M. Vijesh、Arun M. Isloor、Prashanth Shetty、S. Sundershan、Hoong Kun Fun

  DOI：10.1016/j.ejmech.2012.12.057

  日期：2013.4

  their excellent therapeutic properties. Present paper describes about the synthesis of three series of new 1,2,4-triazole and benzoxazole derivatives containing substituted pyrazole moiety (11a–d, 12a–d and 13a–d). The newly synthesized compounds were characterized by spectral studies and also by C, H, N analyses. All the synthesized compounds were screened for their analgesic activity by the tail flick

  唑类化合物以其优异的治疗性能而闻名。本论文描述了含有取代的吡唑部分（11a-d，12a-d和13a-d）的三个系列的新的1,2,4-三唑和苯并恶唑衍生物的合成。通过光谱研究以及C，H，N分析对新合成的化合物进行了表征。通过甩尾法筛选所有合成的化合物的镇痛活性。新衍生物的抗菌活性也通过最小稀释浓度（MIC）通过系列稀释法进行。结果表明，化合物11c 在吡唑部分上具有2，5-二氯噻吩取代基和三唑环的化合物具有显着的止痛和抗菌活性。
• Structure–activity relationship study of a novel necroptosis inhibitor, necrostatin-7
  作者：Weihong Zheng、Alexei Degterev、Emily Hsu、Junying Yuan、Chengye Yuan

  DOI：10.1016/j.bmcl.2008.08.058

  日期：2008.9

  Necroptosis is a regulated caspase-independent cell death mechanism characterized by morphological features resembling non-regulated necrosis. Necrotatin-7 (Nec-7), a novel potent small-molecule inhibitor of necroptosis, is structurally distinct from previously described necrostatins (Nec-1, Nec-3, Nec-4 and Nec-5). Here, we describe a series of structural modi. cations and the structure-activity relationship (SAR) of the Nec-7 series for inhibiting necroptosis. (C) 2008 Elsevier Ltd. All rights reserved.
• Cagniant, Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1948, vol. 226, p. 1133
  作者：Cagniant

  DOI：——

  日期：——
• Investigations of Substituent Effects by Nuclear Magnetic Resonance Spectroscopy and All-valence Electron Molecular Orbital Calculations. IV. 4-Substituted Phenylacetylenes
  作者：Daniel A. Dawson、William F. Reynolds

  DOI：10.1139/v75-053

  日期：1975.2.1

  ¹³C and ¹H spectra have been determined for 18 4-substituted phenylacetylenes and carbon charge densities have been estimated by CNDO/2 molecular orbital calculations. Correlations of these parameters with σ₁, and σ_R⁰ indicate that the important mechanisms of transmission of substituent effects are field, resonance, and π polarization effects, as previously noted for 4-substituted styrenes. Evidence is presented that demonstrates that both ¹H and ¹³C chemical shifts for these compounds reflect ground state charge densities. CNDO/2 calculations on a variety of aromatic derivatives suggest that the σ₁, dependence of ¹⁹F chemical shifts in these derivatives may primarily be due to π polarization.

  已确定18个4-取代苯基乙炔化合物的 ¹³C和¹H谱图，并通过CNDO/2分子轨道计算估算了碳电荷密度。这些参数与 σ₁和 σ_R⁰的相关性表明，取代基效应传递的重要机制是场、共振和π极化效应，正如之前对4-取代苯乙烯所注意到的。提供的证据表明，这些化合物的¹H和¹³C化学位移都反映了基态电荷密度。对各种芳香衍生物进行的CNDO/2计算表明，这些衍生物中的¹⁹F化学位移的σ₁依赖性可能主要是由π极化引起的。