(3-苯甲酰基-硫脲基)-乙酸 | 7245-61-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: (3-苯甲酰基-硫脲基)-乙酸
• 英文名称: N-[(benzoylamino)thioxomethyl]glycine
• 英文别名: 2-(3-benzoylthioureido)ethanoic acid；N-benzoyl-N'-carboxymethylthiourea；5-benzoyl-4-thio-hydantoic acid；5-Benzoyl-4-thio-hydantoinsaeure；N-Carboxymethyl-N'-benzoyl-thioharnstoff；ω-Benzoyl-thiohydantoinsaeure；(3-Benzoyl-thioureido)-acetic acid；2-(benzoylcarbamothioylamino)acetic acid
• CAS: 7245-61-6
• 化学式: C₁₀H₁₀N₂O₃S
• mdl: MFCD03980941
• 分子量: 238.267
• InChiKey: JEKPCIBJVXMBKT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  111
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (3-苯甲酰基-硫脲基)-乙酸 在 盐酸 作用下， 生成 2-硫代乙内酰脲
  参考文献：
  名称：

  Wheeler; Nicolet; Johnson, American Chemical Journal, 1911, vol. 46, p. 472

  摘要：

  DOI：
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 水 作用下， 生成 (3-苯甲酰基-硫脲基)-乙酸
  参考文献：
  名称：

  Toward Efficient Analysis of Mutations in Single Cells from Ethanol-Fixed, Paraffin-Embedded, and Immunohistochemically Stained Tissues

  摘要：

  only a few studies have demonstrated successful molecular analysis after whole genome amplification using single cells dissected from paraffin-embedded tissues. The results in these studies were limited by low-amplification efficiency and high rates of allele dropout. In the present study, the amplification rate using a thoroughly modified primer extension and preamplification-PCR protocol was improved significantly for single cells microdissected from paraffin-embedded and immunohistochemically stained tissues. Tissue fixation with ethanol (85%) and the addition of 0.2 mmol/L EDTA helped to achieve an amplification rate between 67% (segments 200 to 400 bp) and 72% (segments <200 bp). Normal tissue sections were immunohistochemically double stained for overabundance of p53 protein and proliferating cell nuclear antigen. Microdissection of single cells was performed with a manual micromanipulator equipped with a Tungsten needle. Sequence analysis of the TP53 gene was performed after improved primer extension preamplification-PCR and multiplex PCR from single microdissected cells. The rate of allele dropout was at least 68%. These technical advances facilitate routine mutation analysis using a single cell or a few cells microdissected from routinely processed paraffin-embedded normal and tumor tissues. Allele dropout still represents a serious problem in single-cell mutation analysis, especially in samples with limited template DNA and prone to DNA damage.

  DOI：

  10.1038/labinvest.3780437

文献信息

• Ugi reaction of thiouridocarboxylic acids: A synthesis of thiourea-peptoids
  作者：Elnaz Ghasemi、Ashraf S. Shahvelayati、Issa Yavari

  DOI：10.1080/10426507.2015.1085048

  日期：2016.5.3

  Abstract Benzoylthioureidocarboxylic acids, prepared from benzoyl chlorides, potassium thiocyanate, and α-aminoacids, are used as acid components in the Ugi reaction to produce thiourea-peptoids in moderate to good yields. GRAPHICAL ABSTRACT

  摘要 由苯甲酰氯、硫氰酸钾和 α-氨基酸制备的苯甲酰硫脲基羧酸用作 Ugi 反应中的酸组分，以中等至良好的收率生产硫脲类肽。图形概要
• Characterization and Computational Studies of 2-(Benzamido)Thiazol-5-yl Benzoate
  作者：F. Odame、E. Hosten、R. Betz、K. Lobb、Z. Tshentu

  DOI：10.1134/s0022476619010190

  日期：2019.1

  Abstract2-(Benzamido)thiazolylbenzoate is synthesized via a novel method. It is characterized by spectroscopy, micranalysis, and GC-MS. It crystallizes in the monoclinic space group P21/n with a = 19.8990(5), b = 7.3680(2), c = 22.3845(6) Å, β = 113.799(1)°, V = 3002.85(14) Å3Z = 8. The HOMO-LUMO of the reactants and products are considered.

  摘要 2-(Benzamido)thiazolylbenzoate 通过一种新方法合成。它的特点是光谱学、微量分析和 GC-MS。它在单斜空间群 P21/n 中结晶，a = 19.8990(5), b = 7.3680(2), c = 22.3845(6) Å, β = 113.799(1)°, V = 3002.85(14) Å3Z . 考虑反应物和产物的 HOMO-LUMO。
• An unprecedented 2-D cluster polymer constructed from unique mixed-valence CuI6CuII6 subunits
  作者：Xiaofang Guo、Kaiyue Zhu、Zifeng Li、Gang Li、Huijie Lu、Shuangquan Zang、Hongwei Hou

  DOI：10.1039/c001831g

  日期：——

  A new 2-D cluster-based polymer [CuI6CuII6L6(H2O)3(CH3OH)6]·5H2O·3CH3OH}n (2) (H3L = C6H5C(O)NHC(S)NHCH2COOH) containing unique mixed-valence [CuI6CuII6L6] subunits was synthesized by reaction of single crystals of [Ln2(H2L)4(Phen)2(NO3)2] (Ln = Pr (1a), Nd (1b) or Ho (1c)) (Phen = 1,10-phenanthroline) with copper(II) acetate in aqueous DMF. Interestingly, cation-exchanged products [CuI6CuII5Zn(H2O)3(CH3OH)6]·5H2O·3CH3OH}n (3) or [CuI6CuII4Co2(H2O)3(CH3OH)6]·5H2O·3CH3OH}n (4) were obtained from single crystals of 2 and the appropriate M(NO3)2 (M = Zn or Co) in H2O.

  一种含有独特混合价态[CuI6CuII6L6]的新型二维簇基聚合物[CuI6CuII6L6(H2O)3(CH3OH)6]·5H2O·3CH3OH}n (2) (H3L = C6H5C(O)NHC(S)NHCH2COOH) ]亚基是通过[Ln2(H2L)4(Phen)2(NO3)2]单晶反应合成的（Ln = Pr (1a)、Nd (1b) 或 Ho (1c)）（Phen = 1,10-菲咯啉）与乙酸铜（II）在DMF水溶液中的反应。有趣的是，阳离子交换产物[CuI6CuII5Zn(H2O)3(CH3OH)6]·5H2O·3CH3OH}n (3)或[CuI6CuII4Co2(H2O)3(CH3OH)6]·5H2O·3CH3OH}n (4)为由 2 和适当的 M(NO3)2（M = Zn 或 Co）在 H2O 中的单晶获得。
• A luminescent dimer as a turn-off sensor for both nitrite anion and ferric cation
  作者：Ruimin Gao、Feng Wang、Yongchao Zhu、Gang Li

  DOI：10.1080/10610278.2015.1082562

  日期：2016.4.2

  and anion recognition properties of a binuclear Eu(III) complex, [Eu2(μ2-η2-H2L)2(μ2-H2L)2(phen)2(NO3)2]⋅2CH3OH (EuL′) H3L = 2-(3-benzoylthioureido)ethanoic acid; phen = 1,10-phenanthroline} have been thoroughly investigated in DMF solution at room temperature by luminescence method. These investigations revealed that the EuL′ dimer acts as a bifunctional ‘turn off’ sensor for both Fe3+ cation and anion

  摘要 双核 Eu(III) 复合物 [Eu2(μ2-η2-H2L)2(μ2-H2L)2(phen)2(NO3)2]⋅2CH3OH (EuL') H3L = 2-(3-苯甲酰硫脲基)乙酸；phen = 1,10-菲咯啉}已通过发光方法在室温下在 DMF 溶液中进行了彻底研究。这些研究表明，EuL' 二聚体作为 Fe3+ 阳离子和阴离子的双功能“关闭”传感器。已经讨论了 Fe3+ 阳离子和阴离子对二聚体的可能的发光猝灭机制。此外，还探索了基于 EuL' 荧光传感器的简单、便携的试纸，可以为日常应用中检测 Fe3+ 和离子提供一种方便的方法。
• Free radical scavenging, antibacterial potentials and spectroscopic characterizations of benzoyl thiourea derivatives and their metal complexes
  作者：Hafsa、Habib Ur Rehman Shah、Khalil Ahmad、Muhammad Ashfaq、Hiroyuki Oku

  DOI：10.1016/j.molstruc.2022.134162

  日期：2023.1

  at 181.328 ppm for (C=S), 170.308 ppm and 168.680 ppm for two (C=O) and aromatic carbons at 133.56-128.954 ppm. The MALDI-TOF-MS results showed presence of molecular ion peaks at appropriate positions. Antimicrobial activity results showed that TH-01, TH-08 and TH-09 have promising antibacterial potential against K. pneumoniae (12 mm) and P. aeruginosa (16 mm and 14 mm) respectively. The DPPH radical

  在这项工作中，通过异硫氰酸酯与胺和氨基反应，采用高效的两锅法合成成功地合成了两个系列的苯甲酰硫脲衍生物(TH01-TH05)、(TH06-TH10)及其金属配合物，收率高达 90%。酸。FTIR、1 HNMR、13 CNMR和MALDI-TOF-MS用于结构解析。第一系列（TH01-TH05）的FTIR光谱在3600-2800 cm -1处显示-OH基团的宽吸收带，而对于第二系列（TH06-TH10），没有OH证实了合成。1 HNMR 光谱证实了 1 st的合成系列显示 OH 质子在 10 至 11.480 ppm 处的单峰和 NH 质子的两个单峰分别在 11.105 ppm 和 10.790 ppm。13 CNMR通过在181.328 ppm（C=S）、170.308 ppm和168.680 ppm（两个（C=O））和芳族碳在133.56-128.954 ppm处出现峰来证实第一系列的合成。MALDI-TOF-MS