ammonium N-butyl-N-phenyldithiocarbamate | 6634-68-0

• 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: ammonium N-butyl-N-phenyldithiocarbamate
• 英文别名: Butyldithiocarbanilsaeure；Azane;butyl(phenyl)carbamodithioic acid
• CAS: 6634-68-0
• 化学式: C₁₁H₁₅NS₂*H₃N
• 分子量: 242.409
• InChiKey: JHVXHNKSAYTREN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.67
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  37.3
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  ammonium N-butyl-N-phenyldithiocarbamate 生成 Butyldithiocarbanilsaeure-methylester
  参考文献：
  名称：

  New Organic Compounds for Use in Insect Control

  摘要：

  DOI：

  10.1021/jo01074a039
• 作为产物：
  描述：

  二硫化碳 、 N-丁基苯胺 在 ammonium hydroxide 作用下， 反应 6.01h， 生成 ammonium N-butyl-N-phenyldithiocarbamate
  参考文献：
  名称：

  有机锡 (IV) N-丁基-N-苯基二硫代氨基甲酸酯复合物：合成、表征、生物学评价和分子对接研究

  摘要：

  摘要 我们报告了 N-丁基-N-苯基二硫代氨基甲酸酯配合物的一些有机锡 (IV) 化合物的合成和表征，表示为 [C4H9SnL2] (1), (CH3)2SnL2] (2), (C4H9)2SnL2] (3), (C6H5)2SnL2] (4)]，其中 L 是 N-丁基-N-苯基二硫代氨基甲酸酯。化合物 2 和 3 的单晶 X 射线分析表明它们具有五或六坐标几何。评估了这些化合物对大肠杆菌、肺炎克雷伯菌、铜绿假单胞菌、蜡样芽孢杆菌、金黄色葡萄球菌、白色念珠菌和黄曲霉的抗菌特性，以及对人宫颈癌 (HeLa) 细胞的体外细胞毒活性。复合物的抗菌研究表明，与其他复合物相比，二芳基取代的有机锡 (IV) 二硫代氨基甲酸酯复合物 (4) 具有最佳的抗菌活性。抗菌效力为 2 ˂ 3 ˂ 1 ˂ 4。获得的细胞毒活性的 IC50 结果表明单烷基取代的有机锡 (IV) 二硫代氨基甲酸酯 (1) 显示出最小的

  DOI：

  10.1016/j.molstruc.2019.04.097

文献信息

• Palladium(II) and platinum(II) complexes of N-butyl-N-phenyldithiocarbamate: Synthesis, characterization, biological activities and molecular docking studies
  作者：Damian C. Onwudiwe、Anthony C. Ekennia、Boitumelo M.S. Mogwase、Olujide O. Olubiyi、Eric Hosten

  DOI：10.1016/j.ica.2016.05.023

  日期：2016.8

  antimicrobial activity of the complexes were evaluated against some selected bacteria strains (Escherichia coli and Staphylococcus aureus) and fungi (Aspergillus flavus and Fasiparium oxysporium). Both compounds exhibited good fungicidal and bactericidal activities that compared favourably with Ketoconazole and Streptomycin which were used as control drugs. Molecular docking studies were conducted

  摘要N-丁基-N-苯基二硫代氨基甲酸铵与铂和钯的氯化物在室温下反应，导致[PtL2]和[PdL2]的形成（L = N-丁基-N-苯基二硫代氨基甲酸酯）。这些化合物已通过元素分析，UV-vis，NMR和FTIR光谱以及单晶X射线衍射进行了充分表征。晶体结构表明这两个配合物是中心对称的，具有扭曲的正方形平面几何形状。评价了该复合物对某些选定的细菌菌株（大肠杆菌和金黄色葡萄球菌）和真菌（黄曲霉和氧化枯草杆菌）的抗微生物活性。与用作对照药物的酮康唑和链霉素相比，这两种化合物均显示出良好的杀真菌和杀菌活性。为了检查复合物与微生物酶的分子相互作用，进行了分子对接研究。两种复合物显示出与微生物酶系统的强结合相互作用，并且在所有情况下均比结晶配体（6-磷酸氨基葡萄糖）高约-2.0 kcal / mol。
• Synthesis, characterization and the use of organotin(IV) dithiocarbamate complexes as precursor to tin sulfide nanoparticles by heat up approach
  作者：Jerry O. Adeyemi、Damian C. Onwudiwe、Eric C. Hosten

  DOI：10.1016/j.molstruc.2019.05.115

  日期：2019.11

  method at a temperature below 300 °C and in the presence of a capping agent (oleylamine) afforded a different phase of tin sulfide (SnS2, with Berndtite structure). The as-synthesized nanoparticles (NPs), represented as SnS2 (1) and SnS2 (2) for the tin sulfides synthesized using complexes (1) and (2) respectively, were characterized using XRD, TEM and UV spectrophotometry. The average particles sizes of

  所有配合物的热分解研究（在氮气下使用 TGA/DTG）表明不同的分解途径和硫化锡（SnS，具有 Herzenbergite 结构）作为最终残留物的形成。然而，这些配合物在低于 300 °C 的温度下和在封端剂（油胺）存在下使用加热方法热解得到不同相的硫化锡（SnS2，具有 Berndtite 结构）。对于分别使用配合物 (1) 和 (2) 合成的硫化锡，合成的纳米粒子 (NP) 分别表示为 SnS2 (1) 和 SnS2 (2)，使用 XRD、TEM 和 UV 分光光度法进行表征。发现两种 SnS2 NP 的平均粒径约为 2.0 nm，这与从 XRD 峰 (001) 获得的 SnS2 (1) 和 2 的 2.34 nm 计算出的尺寸非常吻合。SnS2 (2) 为 94 nm。光学特性表明，两种类型的纳米颗粒都表现出相对于其体积的带隙能量蓝移。
• Synthesis and characterization of group 12 complexes of <i>N</i>,<i>N</i>-methyl phenyl-<i>N</i>,<i>N</i>-butyl phenyl dithiocarbamate
  作者：Peter A. Ajibade、Damian C. Onwudiwe

  DOI：10.1080/00958972.2011.606906

  日期：2011.9.10

  Zn(II), Cd(II), and Hg(II) complexes of N-methyl-N-phenyl dithiocarbamate (L(1)) and N-butyl-N-phenyl dithiocarbamate (L(2)) formulated as ML(1)L(2) have been synthesized and characterized by elemental analysis, FT-IR, (1)H-and (13)C-NMR spectroscopic techniques. Single-crystal X-ray structures of the Zn(II) and Hg(II) complexes are also reported. X-ray crystal structures revealed that in the zinc(II) complex, the dithiocarbamate is chelating and bridging, forming eight-member rings, while the Hg complex is monomeric with bidentate dithiocarbamate. In both complexes, the metals are in distorted tetrahedral geometry and the methyl and butyl groups of the dithiocarbamates exhibit compositional disorder between two positions.
• Synthesis and characterization of metal complexes of N-alkyl-N-phenyl dithiocarbamates
  作者：Damian C. Onwudiwe、Peter A. Ajibade

  DOI：10.1016/j.poly.2010.01.011

  日期：2010.3

  Ammonium N-ethyl-N-phenyl dithiocarbamate (L-1) and N-butyl-N-phenyl dithiocarbamate (L-2), and their group 12 metal complexes formulated as Zn2L41, CcL(2)(1), HgL21, Zn2L42, CdL22, HgL22 have been synthesized and characterized by elemental analyses, IR, H-1 and C-13 NMR spectroscopy. The crystal structures of the zinc complexes (Zn2L41 and Zn2L42) are also reported. Single crystal analyses of the two complexes revealed the presence of distorted trigonal bipyramidal and tetrahedral coordination geometry about the metal ions. The dithiocarbamate acts as bidentate chelating and bidentate bridging ligands between the metal ions giving centrosymmetric dimeric molecules. The apparent substitution of the ethyl substituents in L-1 by the butyl groups in L-2 results in profound change in structure. (C) 2010 Elsevier Ltd. All rights reserved.
• Synthesis and Characterization of Zn(II), Cd(II), and Hg(II) Alkyl-aryl Dithiocarbamate: X-ray Crystal Structure of [(C₆H₅N(et)CS₂)Hg(C₆H₅N(butyl)CS₂)]
  作者：Damian C. Onwudiwe、Peter A. Ajibade

  DOI：10.1080/15533171003766717

  日期：2010.5.11

  Zn(II), Cd(II), and Hg(II) complexes of alkyl-aryl dithiocarbamate formulated as ZnL1L2 (1), CdL1L2 (2), and HgL1L2(3) have been synthesized and characterized. X-ray crystallographic analysis shows that the Hg(II) complex, [(C6H5N(et)CS2)Hg(C6H5N(butyl)CS2)] is four coordinate with distorted tetrahedral geometry. Distortions from the regular tetrahedral geometry are attributed to the restricted bite angles of the dithiocarbamate ligand. The spectroscopic analyses confirmed the proposed four coordinate geometry for the complexes in which the metal ions are coordinated to two molecules of the ligands through the S-atoms. X-ray analysis of the mercury complex revealed a compositional disorder between the alkyl groups at certain carbon positions.