sodium N-ethyl-N-methyldithiocarbamate dihydrate

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 英文名称: sodium N-ethyl-N-methyldithiocarbamate dihydrate
• 英文别名: sodium ethyl(methyl)carbamodithioate；sodium ethylmethyldithiocarbamate；Na(EtMedtc)；N-methyl(ethyl)-dithiocarbamate sodium；sodium;N-ethyl-N-methylcarbamodithioate
• 化学式: C₄H₈NS₂*Na
• 分子量: 157.236
• InChiKey: RPVLLRQGHMPJSE-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -2.23
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  36.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  氯乙酸 、 sodium N-ethyl-N-methyldithiocarbamate dihydrate 生成 N-Methyl-N-ethyl-thiocarbamoylmercaptoessigsaeure
  参考文献：
  名称：

  Pluijgers,C.W.; Van Der Kerk,G.J.M., Recueil des Travaux Chimiques des Pays-Bas, 1961, vol. 80, p. 1089 - 1100

  摘要：

  DOI：
• 作为产物：
  描述：

  二硫化碳 、 N-乙基甲基胺 在 sodium hydroxide 作用下， 反应 8.0h， 生成 sodium N-ethyl-N-methyldithiocarbamate dihydrate
  参考文献：
  名称：

  In vitro toxicity of several dithiocarbamates and structure-activity relationships

  摘要：

  二硫代氨基甲酸盐 (DTCs) 是一类具有很强螯合能力的化学物质。鉴于其合成相对简单以及在卫生和工业应用中的广泛性，对 DTCs 的毒理学研究非常重要。在本研究中，我们使用了一种基于大肠杆菌 (IGEC) 生长抑制的极其简单的生物测定法，来确定一些较新合成的 DTCs 的毒性，该方法在先前的研究中已有描述。我们确定了以下二硫代氨基甲酸钠的最小观察效应浓度 (LOEC)、中效浓度 (EC50) 和无观察效应浓度 (NOEC)：N-苄基-N-甲基二硫代氨基甲酸酯·2H2O、N-苄基-N-异丙基二硫代氨基甲酸酯·3H2O、N-苄基-N-乙基二硫代氨基甲酸酯·2H2O、N-丁基-N-甲基二硫代氨基甲酸酯·2H2O、N,N-二苄基二硫代氨基甲酸酯·2H2O 和 N-苄基-2-苯乙基二硫代氨基甲酸酯·4H2O。我们的结果显示，N,N-二苄基-DTC 是所测试物质中毒性最小的，其 EC50 值为 1269.9 µg ml^-1，而 N-丁基-N-甲基-DTC 和 N-苄基-N-甲基-DTC 的 EC50 值分别为 14.9 µg ml^-1 和 23.5 µg ml^-1，是毒性最大的。回归分析通过指数模型显示，这组物质的毒性程度与化合物的分子量、与二硫代氨基甲酸基团相连的最小化学基团的分子量以及分子中存在的苯环数量有关。这些模型的考虑使我们能够确定，从一般意义上讲，DTCs 的毒性随着分子量的增加和苯环数量的增多呈指数级下降。版权所有 © 2002 John Wiley & Sons, Ltd。

  DOI：

  10.1002/jat.868

文献信息

• In vitro toxicity of several dithiocarbamates and structure-activity relationships
  作者：N. Segovia、G. Crovetto、P. Lardelli、M. Espigares

  DOI：10.1002/jat.868

  日期：2002.11

  Dithiocarbamates (DTCs) are chemicals featuring a great chelating capacity. The toxicological study of DTCs is very important in view of their relatively simple synthesis and wide array of sanitary and industrial applications. In this study, the toxicity of some of the more recently synthesized DTCs is determined using an extremely simple bioassay, described in previous studies, based on the inhibition of growth of Escherichia coli (IGEC). The lowest-observed-effect concentration (LOEC), the median effective concentration (EC50) and no-observed-effect concentration (NOEC) of the following sodium dithiocarbamates was determined: N-benzyl-N-methyldithiocarbamate·2H2O, N-benzyl-N-isopropyldithiocarbamate·3H2O, N-benzyl-N-ethyldithiocarbamate·2H2O, N-butyl-N-methyldithiocarbamate·2H2O, N,N-dibenzyldithiocarbamate·2H2O and N-benzyl-2-phenethyldithiocarbamate·4H2O. Our results showed N,N-dibenzyl-DTC to be the least toxic of the tested substances, with an EC50 value of 1269.9 µg ml−1, whereas N-butyl-N-methyl-DTC and N-benzyl-N-methyl-DTC, with respective EC50 values of 14.9 µg ml−1 and 23.5 µg ml−1, were the most toxic. Regression analysis showed, through exponential models, that the degree of toxicity of this group of substances correlated with the molecular weight of the compound, the molecular weight of the smallest chemical radical linked to the dithiocarbamate group and the number of benzene rings present in the molecule. The consideration of these models allows us to establish that in general terms the toxicity of DTCs decreases exponentially with a greater molecular weight and the number of benzene rings. Copyright © 2002 John Wiley & Sons, Ltd.

  二硫代氨基甲酸盐 (DTCs) 是一类具有很强螯合能力的化学物质。鉴于其合成相对简单以及在卫生和工业应用中的广泛性，对 DTCs 的毒理学研究非常重要。在本研究中，我们使用了一种基于大肠杆菌 (IGEC) 生长抑制的极其简单的生物测定法，来确定一些较新合成的 DTCs 的毒性，该方法在先前的研究中已有描述。我们确定了以下二硫代氨基甲酸钠的最小观察效应浓度 (LOEC)、中效浓度 (EC50) 和无观察效应浓度 (NOEC)：N-苄基-N-甲基二硫代氨基甲酸酯·2H2O、N-苄基-N-异丙基二硫代氨基甲酸酯·3H2O、N-苄基-N-乙基二硫代氨基甲酸酯·2H2O、N-丁基-N-甲基二硫代氨基甲酸酯·2H2O、N,N-二苄基二硫代氨基甲酸酯·2H2O 和 N-苄基-2-苯乙基二硫代氨基甲酸酯·4H2O。我们的结果显示，N,N-二苄基-DTC 是所测试物质中毒性最小的，其 EC50 值为 1269.9 µg ml^-1，而 N-丁基-N-甲基-DTC 和 N-苄基-N-甲基-DTC 的 EC50 值分别为 14.9 µg ml^-1 和 23.5 µg ml^-1，是毒性最大的。回归分析通过指数模型显示，这组物质的毒性程度与化合物的分子量、与二硫代氨基甲酸基团相连的最小化学基团的分子量以及分子中存在的苯环数量有关。这些模型的考虑使我们能够确定，从一般意义上讲，DTCs 的毒性随着分子量的增加和苯环数量的增多呈指数级下降。版权所有 © 2002 John Wiley & Sons, Ltd。
• 4-(N,N-Dialkylthiocarbamoylthio)-5-nitropyrimidines as new potential nitric oxide donors
  作者：O. B. Ryabova、E. Yu. Khmel’nitskaya、V. A. Makarov、L. M. Alekseeva、N. B. Grigor’ev、V. G. Granik

  DOI：10.1007/s11172-006-0203-5

  日期：2005.12

  On heating at pH 6.86, 4-(N,N-dialkylthiocarbamoylthio)-5-nitropyrimidines are transformed into dithiolopyrimidines, which are either oxidized to bis(4-dialkylthiocarbamoylpyrimidin-5-yl) disulfides or converted into 4,6-diamino-5-nitropyrimidine derivatives with carbon disulfide elimination. The direction of the reaction is determined by the nature of a substituent in position 2 of pyrimidine and the bulk of the thiocarbamate substituent. Mechanistic schemes for these processes were proposed.

  加热至pH 6.86时，4-(N,N-二烷基硫代氨基甲酰基硫)-5-硝基嘧啶转化为二硫嘧啶，这些二硫嘧啶要么被氧化为双(4-二烷基硫代氨基甲酰基嘧啶-5-基)二硫化物，要么转化为4,6-二氨基-5-硝基嘧啶衍生物，并伴随有二硫化碳的消除。反应的方向由嘧啶2位取代基的性质和硫代氨基甲酸酯取代基的体积决定。为这些过程提出了机理方案。
• Synthesis, Crystal Structures, Magnetic Properties and Photoconductivity of C ₆₀ and C ₇₀ Complexes with Metal Dialkyldithiocarbamates M(R ₂ dtc) <i> _x </i> , where M = Cu ^II , Cu ^I , Ag ^I , Zn ^II , Cd ^II , Hg ^II , Mn ^II , Ni ^II , and Pt ^II ; R = Me, Et, and <i>n</i> Pr
  作者：Dmitri V. Konarev、Andrey Y. Kovalevsky、Salavat S. Khasanov、Gunzi Saito、Dmitri V. Lopatin、Alexey V. Umrikhin、Akihiro Otsuka、Rimma N. Lyubovskaya

  DOI：10.1002/ejic.200501110

  日期：2006.5

  New complexes of fullerenes C 60 and C 70 with metal dialkyldithiocarbamates, [M(R 2 dtc) x ]·[C 60 ( 70 )]·[Solvent], R = Et [M = Cu II (C 60 , 1; C 70 , 2), Cu I (C 60 , 3; C 70 , 4), Ag I (C 60 , 5), Zn II (C 60 , 6), Cd II (C 60 , 7; C 70 , 8), Hg II (C 60 , 9), Mn II (C 70 , 10)], R = Et and Me [M = Cu II (C 60 , 11), and Zn II (C 60 , 12)], and R = nPr [M = Cu II (C 60 , 13), Ni II (C 60 , 14)

  富勒烯 C 60 和 C 70 与金属二烷基二硫代氨基甲酸盐的新配合物，[M(R 2 dtc) x ]·[C 60 ( 70 )]·[溶剂]，R = Et [M = Cu II (C 60 , 1; C 70, 2), Cu I (C 60, 3; C 70, 4), Ag I (C 60, 5), Zn II (C 60, 6), Cd II (C 60, 7; C 70, 8) , Hg II (C 60 , 9), Mn II (C 70, 10)], R = Et and Me [M = Cu II (C 60, 11), and Zn II (C 60, 12)], and R得到=nPr[M=Cu II (C 60, 13), Ni II (C 60, 14), 和Pt II (C 60, 15)]。M(R 2 dtc) x 与作为四面体单体 (6, 12)、二聚体 (1, 7
• Single source molecular precursors for the deposition of III/VI chalcogenide semiconductors by MOCVD and related techniques
  作者：Mike Lazell、Paul O’Brien、David J. Otway、Jin-Ho Park

  DOI：10.1039/b004454g

  日期：——

  There has been a renaissance of interest in Group III/VI (13/16) semiconductor materials because of their potential for use in various electronics applications. The synthesis and characterization of metalorganic and organometallic compounds with Group 16 ligands have as a consequence become topical. Such molecules are used as precursors and contain direct bonds between the metal and the chalcogen. A close interplay between the development of new chemistry and the deposition of novel materials has therefore developed.

  由于III/VI族（13/16）半导体材料在各种电子应用中的潜力，人们对它们的兴趣又重新燃起。因此，具有16族配体的金属有机化合物和有机金属化合物的合成和表征成为热门话题。这些分子被用作前体，在金属和硫之间存在直接键合。因此，新化学的发展与新型材料的沉积之间形成了密切的相互作用。
• 2-Methyl-4/5-nitroimidazole derivatives potentiated against sexually transmitted Trichomonas : Design, synthesis, biology and 3D-QSAR study
  作者：Dhanaraju Mandalapu、Bhavana Kushwaha、Sonal Gupta、Nidhi Singh、Mahendra Shukla、Jitendra Kumar、Dilip K. Tanpula、Satya N. Sankhwar、Jagdamba P. Maikhuri、Mohammad I. Siddiqi、Jawahar Lal、Gopal Gupta、Vishnu L. Sharma

  DOI：10.1016/j.ejmech.2016.09.006

  日期：2016.11

  Trichomoniasis is the most prevalent, non-viral sexually transmitted diseases (STD) caused by amitochondriate protozoan Trichomonas vaginalis. Increased resistance of T. vaginalis to the marketed drug Metronidazole necessitates the development of newer chemical entities. A library of sixty 2-methyl-4/5-nitroimidazole derivatives was synthesized via nucleophilic ring opening reaction of epoxide and the efficacies against drug-susceptible and -resistant Trichomonas vaginalis were evaluated. All the molecules except two were found to be active against both susceptible and resistant strains with MICs ranging 8.55-336.70 mu M and 28.80-1445.08 mu M, respectively. Most of the compounds were remarkably more effective than the standard Metronidazole. This study analyzes the in vitro and in vivo activities of the new 5-nitroimidazoles, which were found to be safe against human cervical HeLa cells with good selectivity index. The exploration of SAR by the synthesis of four different prototypes and 3D-QSAR study has shown the importance of prototype 1 over other prototypes. (C) 2016 Elsevier Masson SAS. All rights reserved.