1-benzyl-2-thiobiuret | 220967-05-5

• 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: 1-benzyl-2-thiobiuret
• 英文别名: Benzylcarbamothioylurea
• CAS: 220967-05-5
• 化学式: C₉H₁₁N₃OS
• 分子量: 209.272
• InChiKey: BQFYOGOIRUINKA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  99.2
• 氢给体数：
  3
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-benzyl-2-thiobiuret 在 吡啶 、 溴 作用下， 以 乙醇 为溶剂， 反应 3.5h， 生成 5-benzylamino-2-acetyl-1,2,4-thiadiazolin-3-one
  参考文献：
  名称：

  5-氨基-2-酰基-1,2,4-噻二唑啉-3-酮的合成和光谱研究

  摘要：

  5-氨基-2-酰基-1,2,4-噻二唑啉-3-酮2-1可以由5-氨基-2-合成ħ -1,2,4-噻二唑啉-3-酮（1-1）经由在吡啶中用酸酐进行选择性酰化。在1个H核磁共振的5-氨基-2-酰基-1,2,4-噻二唑啉-3-酮的光谱特性2-1是尤其是与5-氨基-2-相比ħ -1,2,4- thiadiazolin- 3-one（1-1）和5-amino-2-烷基-1,2,4-噻二唑啉-3-ones 1-2，1-3。5-氨基2–1在其1 H nmr光谱中显示为两个峰，在较高温度下会合并为一个峰，而化合物1-1、1-2和1–3仅显示为一个峰。5-氨基-2-乙酰基-1,2,4-噻二唑啉-3-酮（2a-1）的C（5）-N（5）（在氨基）键的受限制旋转约为14.5 Kcal / mol 。

  DOI：

  10.1002/jhet.5570350636
• 作为产物：
  描述：

  异硫氰酸苯甲酯 、 尿素 以 1,4-二氧六环 为溶剂， 反应 32.0h， 以22%的产率得到1-benzyl-2-thiobiuret
  参考文献：
  名称：

  5-氨基-2-酰基-1,2,4-噻二唑啉-3-酮的合成和光谱研究

  摘要：

  5-氨基-2-酰基-1,2,4-噻二唑啉-3-酮2-1可以由5-氨基-2-合成ħ -1,2,4-噻二唑啉-3-酮（1-1）经由在吡啶中用酸酐进行选择性酰化。在1个H核磁共振的5-氨基-2-酰基-1,2,4-噻二唑啉-3-酮的光谱特性2-1是尤其是与5-氨基-2-相比ħ -1,2,4- thiadiazolin- 3-one（1-1）和5-amino-2-烷基-1,2,4-噻二唑啉-3-ones 1-2，1-3。5-氨基2–1在其1 H nmr光谱中显示为两个峰，在较高温度下会合并为一个峰，而化合物1-1、1-2和1–3仅显示为一个峰。5-氨基-2-乙酰基-1,2,4-噻二唑啉-3-酮（2a-1）的C（5）-N（5）（在氨基）键的受限制旋转约为14.5 Kcal / mol 。

  DOI：

  10.1002/jhet.5570350636

文献信息

• The Tautomerism of 5-Amino-3-oxo-1,2,4-thiadiazole: An Experimental and Theoretical Study
  作者：Arantxa Encinas、Ana Castro、Nuria E. Campillo、Juan A. Páez

  DOI：10.1002/ejoc.200700544

  日期：2007.11

  responsible for receptor interaction, a systematic study of the tautomerism in the 5-amino-3-oxo-1,2,4-thiadiazole system was performed by using experimental and theoretical methods. Thus, the relative stability of the possible tautomers was studied in the gas phase by density functional theory and local density functional methods. The theoretical study in solution was carried out by using severalcontinuum

  由于某些衍生物作为 GSK3 抑制剂的药理活性，1,2,4-噻二唑系统是我们研究的主题。因此，为了探索负责受体相互作用的活性形式，使用实验和理论方法对 5-amino-3-oxo-1,2,4-thiadiazole 系统中的互变异构现象进行了系统研究。因此，通过密度泛函理论和局部密度泛函方法在气相中研究了可能的互变异构体的相对稳定性。溶液中的理论研究是通过使用几种连续溶剂化模型进行的。最后，进行了实验研究以明确建立互变异构形式。 (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)
• Non-toxic corrosion-protection pigments based on manganese
  申请人：——

  公开号：US20040011252A1

  公开（公告）日：2004-01-22

  Corrosion-inhibiting pigments based on manganese are described that contain a trivalent or tetravalent manganese/valence stabilizer complex. An inorganic or organic material is used to stabilize the trivalent or tetravalent manganese ion to form a compound that is sparingly soluble, exhibits low solubility, or is insoluble in water, depending upon the intended usage. Specific stabilizers are chosen to control the release rate of trivalent or tetravalent manganese during exposure to water and to tailor the compatibility of the powder when used as a pigment in a chosen binder system. Stabilizers may also modify the processing and handling characteristics of the formed powders. Manganese/valence stabilizer combinations are chosen based on the well-founded principles of manganese coordination chemistry. Many manganese-valence stabilizer combinations are presented that can equal the performance of conventional hexavalent chromium or tetravalent lead systems. It is emphasized that this abstract is provided to comply with the rules requiring an abstract which will allow a searcher or other reader to quickly ascertain the subject matter of the technical disclosure. It is submitted with the understanding that it will not be used to interpret or limit the scope or meaning of the claims.

  以锰为基础的缓蚀颜料含有三价或四价锰/价稳定剂复合物。一种无机或有机材料可用于稳定三价或四价锰离子，从而形成一种可少量溶解、溶解度低或不溶于水的化合物，具体取决于预期用途。选择特定的稳定剂是为了控制三价锰或四价锰在遇水时的释放率，并调整粉末在所选粘合剂体系中用作颜料时的相容性。稳定剂还可以改变成型粉末的加工和处理特性。锰/价稳定剂组合的选择是基于锰配位化学的基本原理。文中介绍了许多锰价稳定剂组合，其性能与传统的六价铬或四价铅体系相当。需要强调的是，提供本摘要是为了符合要求提供摘要的规则，以便检索者或其他读者快速确定技术公开的主题。提交本摘要的前提是，本摘要不用于解释或限制权利要求的范围或含义。
• Non-toxic corrosion-protection pigments based on rare earth elements
  申请人：——

  公开号：US20040104377A1

  公开（公告）日：2004-06-03

  A corrosion-inhibiting pigment comprising a rare earth element and a valence stabilizer combinded to form a rare earth/valence stabilizer complex. The rare earth element is selected from cerium, terbium, praseodymium, or a combination thereof, and at least one rare earth element is in the tetravalent oxidation state. An inorganic or organic material is used to stabilize the tetravalent rare earth ion to form a compound that is sparingly soluble in water. Specific stabilizers are chosen to control the release rate of tetravalent cerium, terbium, or praseodymium during exposure to water and to tailor the compatibility of the powder when used as a pigment in a chosen binder system. Stabilizers may also modify the processing and handling characteristics of the formed powders. Many rare earth-valence stabilizer combinations are presented that can equal the performance of conventional hexavalent chromium systems.

  一种缓蚀颜料，由稀土元素和价态稳定剂结合形成稀土/价态稳定剂复合物。稀土元素选自铈、铽、镨或它们的组合，至少有一种稀土元素处于四价氧化态。使用无机或有机材料来稳定四价稀土离子，以形成稀溶于水的化合物。选择特定的稳定剂是为了控制四价铈、铽或镨在遇水时的释放率，并调整粉末在所选粘合剂体系中用作颜料时的相容性。稳定剂还可以改变成型粉末的加工和处理特性。本文介绍了许多稀土-价稳定剂组合，其性能可与传统的六价铬体系媲美。
• Non-ATP competitive glycogen synthase kinase 3β (GSK-3β) inhibitors: Study of structural requirements for thiadiazolidinone derivatives
  作者：Ana Castro、Arantxa Encinas、Carmen Gil、Stefan Bräse、Williams Porcal、Concepción Pérez、Francisco J. Moreno、Ana Martínez

  DOI：10.1016/j.bmc.2007.09.016

  日期：2008.1

  The 2,4-disubstituted thiadiazolidinones (TDZD) were described as the first non-ATP competitive GSK-3 beta inhibitors. New modifications in this heterocyclic ring are here reported to study the influence on the biological activity. The basic skeleton of 1,2,4-thiadiazole and also one of the carbonyl groups are kept, while different modifications are introduced in positions 3 and 5, respectively. The GSK-3 beta activity of the new thiadiazole derivatives here synthesized showed IC50 values for some of the compounds in the micromolar range. Additionally, ATP competition studies have been carried out, showing that as well as the first generation of TDZD, these new compounds act in a non-competitive manner. With this study, additional requirements for the biological activity of the TDZD family have been delineated. (c) 2007 Elsevier Ltd. All rights reserved.
• NON-TOXIC CORROSION PROTECTION PIGMENTS BASED ON COBALT
  申请人：UNIVERSITY OF DAYTON

  公开号：EP1472319A1

  公开（公告）日：2004-11-03