N-环己基-N-甲基二硫代氨基甲酸 | 57245-03-1

• 分子结构分类: 有机化合物 - 有机硫化合物
• 中文名称: N-环己基-N-甲基二硫代氨基甲酸
• 英文名称: N-cyclohexyl-N-methyldithiocarbamic acid
• 英文别名: dithiocarbamic acid；cyclohexyl-methyl-dithiocarbamic acid；Cyclohexyl-methyl-dithiocarbamidsaeure；Cyclohexyl(methyl)carbamodithioic acid
• CAS: 57245-03-1
• 化学式: C₈H₁₅NS₂
• 分子量: 189.346
• InChiKey: QWANVPJLTSARIR-UHFFFAOYSA-N

物化性质

• 沸点：
  252.1±23.0 °C(Predicted)
• 密度：
  1.11±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  36.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  antimony(III) trioxide 、 N-环己基-N-甲基二硫代氨基甲酸 生成 [Sb(cyclohexylmethyldithiocarbamate)₃]
  参考文献：
  名称：

  Metal dithiocarbamate precursors for the preparation of a binary sulfide and a pyrochlore: Synthesis, structure, continuous shape measure and bond valence sum analysis of antimony(III) dithiocarbamates

  摘要：

  The antimony(III) complexes Sb(chmdtc)(3)] (1), [Sb(chedtc)(3)] (2) and [Sb(dchdtc)(3)] 0.5 C7H8 (3) (where chmdtc = cyclohexylmethyldithiocarbamate, chedtc = cyclohexylethyldithiocarbamate and dchdtc = dicyclohexyldithiocarbamate) have been prepared and characterized by electronic, IR and NMR (H-1 and C-13) spectra and single crystal X-ray diffraction. Electronic spectra of the complexes show charge transfer transitions. The characteristic thioureide bands occur at 1468, 1479 and 1445 cm(-1) for (1), (2) and (3) respectively. The single crystal X-ray structures of (1), (2) and (3) reveal anisobidentate binding of the dithiocarbamates. Short C-H center dot center dot center dot 5 contacts are observed along the 'a' axis in (2) and (3). CShM calculations on the SbS6 chromophores support the distorted octahedral geometry in (1) and (2), and the distorted pentagonal pyramidal geometry in (3), clearly quantifying the extent of deviation from the ideal geometries. The nature of the substituents and the lone pair of electrons present in antimony are responsible for the shift of the metal atom position from the geometrical center of the six sulfur atoms. BVS of the compounds show the highly covalent nature of the Sb-S bonds. Nano Sb2S3 and (Tl-2/3-2 delta(+))[Tl1-y3+Sby3+] Sb2O6O'(1/3-delta), a pyrochlore, have been prepared from the precursors and have been characterized by PXRD, FESEM, EDX, HRTEM and SAED. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2014.09.028
• 作为产物：
  描述：

  二硫化碳 、 N-甲基环己胺 以 甲烷磺酸 为溶剂， 生成 N-环己基-N-甲基二硫代氨基甲酸
  参考文献：
  名称：

  三（二硫代氨基甲酸酯）铟（III）中电子效应自由空间畸变的连续形状测量：三（二硫代氨基甲酸酯）铟（III）配合物的合成，光谱，电化学，单晶X射线结构研究和BVS计算

  摘要：

  摘要通过连续形状测量（CShM）分析定量了三（二硫代氨基甲酸酯）铟（III）络合物中从理想八面体几何形状（iOh）到理想三角棱镜（itp）的几何变形。制备了三种三（二取代的二硫代氨基甲酸酯）铟（III）配合物，环己基甲基二硫代氨基甲酸酯（chmdtc）（1），环己基乙基二硫代氨基甲酸酯（chedtc）（2）和二环己基二硫代氨基甲酸酯（dchdtc）（3），并通过光谱，循环伏安法和单晶X表征射线结构技术。对于三价铟，电子效应最小，并且畸变遵循以下顺序：（3）>（1）>（2），根据CShM值。红外光谱表明，二硫代氨基甲酸酯的硫脲化物形式对化合物的稳定化有贡献，具有特征性的C–N拉伸，范围为1446–1475 cm-1。1 H NMR谱表明，硫脲离子氮附近的质子对络合的影响最大。13 C NMR谱显示配合物（1），（2）和（3）分别在201.18、200.98和200.94ppm处的特征性硫脲碳

  DOI：

  10.1016/j.poly.2014.01.032

文献信息

• METHOD OF PRODUCING A BISBENZODITHIOL COMPOUND
  申请人：Motoki Masuji

  公开号：US20090240067A1

  公开（公告）日：2009-09-24

  A method of producing a compound represented by formula (1), including: allowing 1,4-benzoquinone or 1,2-benzoquinone to react with a dithiocarbamate compound represented by formula (2) in a polar solvent: wherein R 1 and R 2 each independently represent a hydrogen atom, an alkyl group, an aryl group or a heterocyclic group, R 1 and R 2 may be the same or different and may be combined with each other to form a ring, X represents an ion necessary to neutralize the charge of the molecule, m represents an integer of 1 to 2, n represents an integer of 1 to 2, M represents a hydrogen atom, a metal atom or a conjugate acid of a base, p represents an integer of 1 to 4, and q represents an integer of 1 to 4.

  一种生产由化学式（1）表示的化合物的方法，包括：允许1,4-苯醌或1,2-苯醌在极性溶剂中与由化学式（2）表示的二硫代氨基甲酸盐化合物发生反应：其中R1和R2各自独立地表示氢原子、烷基、芳基或杂环基，R1和R2可以相同也可以不同，并且可以结合在一起形成环，X表示中性化分子电荷所需的离子，m表示1至2的整数，n表示1至2的整数，M表示氢原子、金属原子或碱的共轭酸，p表示1至4的整数，q表示1至4的整数。
• Synthesis, characterization, antibacterial and cytotoxic activity of new palladium(II) complexes with dithiocarbamate ligands: X-ray structure of bis(dibenzyl-1-S:S′-dithiocarbamato)Pd(II)
  作者：Farkhanda Shaheen、Amin Badshah、Marcel Gielen、Michal Dusek、Karla Fejfarova、Dick de Vos、Bushra Mirza

  DOI：10.1016/j.jorganchem.2007.03.019

  日期：2007.6

  Six palladium(II) dithiocarbamates of general formula Pd(AmDTC)2, where HAmDTC = aminedithiocarbamic acid, [Pd(II) piperidinedithiocarbamate (1), Pd(II) 4-methylpiperidinedithiocarbamate (2), Pd(II) N-methylbenzyldithiocarbamate (3), Pd(II) dibenzyldithiocarbamate (4), Pd(II) dicyclohexyldithiocarbamate (5), Pd(II) N-cyclohexyl-N-methyldithiocarbamate (6)] have been synthesized and characterized by

  六种通式为Pd（AmDTC）2的二硫代氨基甲酸钯（II），其中HAmDTC =胺二硫代氨基甲酸，[Pd（II）哌啶二硫代氨基甲酸酯（1），Pd（II）4-甲基哌啶二硫代氨基甲酸酯（2），Pd（II）N-甲基苄基二硫代氨基甲酸酯（3），Pd（II）二苄基二硫代氨基甲酸酯（4），Pd（II）二环己基二硫代氨基甲酸酯（5），Pd（II）N-环己基-N-甲基二硫代氨基甲酸酯（6） ]已通过元素分析，FT-IR，1进行了表征1 H和13 C NMR。化合物3和4的Pd（II）的X射线结构，表明配体被两个硫原子螯合，其键角为S1–Pd–S4 = 179.24（2）°和S2–Pd–S3 = 179.09（5）°，并且在Pd周围呈扭曲的正方形平面几何形状。筛选所有这些复合物的细胞毒性和抗菌作用，并显示出显着的抗菌活性，并且没有表明化合物特异性的实质性体外细胞毒性。
• Synthesis and characterization of gallium(III) dithiocarbamates as suitable nano-gallium(III) sulfide precursors
  作者：Kuppukkannu Ramalingam、G.S. Sivagurunathan、Corrado Rizzoli

  DOI：10.1515/mgmc-2015-0019

  日期：2015.1.8

  both complexes are almost similar. The final residue corresponded to gallium sulfide (Ga2S3) above 700°C for complexes (1) and (2). In the single crystal X-ray structure of [Ga(chedtc)3] (2), Ga-S bonds, and the associated C-S bonds show asymmetry as a requirement of packing. The complex shows distorted octahedral geometry due to its bite angle variations. Nano-α-Ga2S3 was prepared from single source

  摘要 已经制备了镓 (III) 配合物 [Ga(chmdtc)3] (1) 和 [Ga(chedtc)3] (2)（其中 chmdtc=环己基甲基二硫代氨基甲酸酯和 chedtc=环己基乙基二硫代氨基甲酸酯）并通过红外、核磁共振（1H和 13C) 光谱、热重分析、X 射线光电子能谱和单晶 X 射线衍射 (XRD)。获得的两种配合物的热重曲线几乎相似。对于复合物 (1) 和 (2)，最终残留物对应于 700°C 以上的硫化镓 (Ga2S3)。在 [Ga(chedtc)3] (2) 的单晶 X 射线结构中，Ga-S 键和相关的 CS 键显示不对称，这是填充的要求。由于咬合角的变化，该复合体显示出扭曲的八面体几何形状。纳米-α-Ga2S3 由单源前驱体 [Ga(chmdtc)3] (1) 和 [Ga(chedtc)3] (2) 制备。制备的纳米 Ga2S3 已通过粉末 XRD、能量色散 X 射线光谱技术和透射电子显微镜
• Nanothallium(III) sulfide from dithiocarbamate precursors: Synthesis, single crystal X-ray structures and characterization
  作者：G.S. Sivagurunathan、K. Ramalingam、C. Rizzoli

  DOI：10.1016/j.poly.2013.08.007

  日期：2013.11

  Nanothallium sulfide was formed from Tl(chmdtc)(3)(1), Tl(chedtc)(3)(2) and Tl(dchdtc)(3)(3) (where chmdtc = cyclohexyl methyl dithiocarbamate, chedtc = cyclohexylethyl dithiocarbamate, dchdtc = dicyclohexyl dithiocarbamate). Single crystal structures of the complexes are reported. The ease of formation was the highest for (3) and is in line with the longest mean Tl-S and thioureide C-N bonds observed for (3). The nano metal sulfide formed is spherical in nature and has been characterized by PXRD, EDX, TEM. Tl4S3 was stable up to 300 degrees C. Thioureide stretching bands are observed at 1471, 1468, 1448 cm(-1) for (1), (2) and (3) respectively. Thioureide stretching band of (3) is significantly lower than others due to steric effect of cyclohexyl substituents. Thallium(III) complexes exhibit fully allowed charge transfer transitions(CT) which appeared as intense absorptions. H-1 NMR shows that the alpha-CH and alpha-CH3 protons are affected to a maximum effect on complexation. C-13 NMR spectra show thioureide carbon signal around 200 ppm. (C) 2013 Elsevier Ltd. All rights reserved.
• Synthesis, structural, Continuous Shape Measure and bond valence sum characterization of bismuth(III) complexes of substituted dithiocarbamates and their solvothermal decomposition
  作者：Subburayan Sivasekar、Kuppukkannu Ramalingam、Corrado Rizzoli、Nagarajan Alexander

  DOI：10.1016/j.ica.2014.04.042

  日期：2014.8