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1-BENZYL-1H-BENZIMIDAZOLE-2-THIOL is a chemical with a specific purpose. Lookchem provides you with multiple data and supplier information of this chemical.

31493-51-3

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31493-51-3 Usage

Chemical structure

A benzimidazole ring with a thiol group and a benzyl substituent attached.

Application

Used in organic synthesis and pharmaceutical research.

Potential uses

Development of drugs or as a building block for the synthesis of other biologically active compounds.

Thiol group

Confers reactivity and may participate in various chemical reactions.

Benzyl group

Adds steric hindrance and influences the compound's solubility and lipophilicity.

Importance

Unique structural features make it an important and versatile compound in the field of organic chemistry and drug discovery.

Check Digit Verification of cas no

The CAS Registry Mumber 31493-51-3 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 3,1,4,9 and 3 respectively; the second part has 2 digits, 5 and 1 respectively.
Calculate Digit Verification of CAS Registry Number 31493-51:
(7*3)+(6*1)+(5*4)+(4*9)+(3*3)+(2*5)+(1*1)=103
103 % 10 = 3
So 31493-51-3 is a valid CAS Registry Number.

31493-51-3SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 15, 2017

Revision Date: Aug 15, 2017

1.Identification

1.1 GHS Product identifier

Product name 3-benzyl-1H-benzimidazole-2-thione

1.2 Other means of identification

Product number -
Other names 1-benzyl-1,3-dihydro-benzimidazole-2-thione

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:31493-51-3 SDS

31493-51-3Relevant academic research and scientific papers

Intermolecular [2 + 2] Photocycloaddition of α,β-Unsaturated Sulfones: Catalyst-Free Reaction and Catalytic Variants

Jeremias, Noah,Mohr, Lisa-Marie,Bach, Thorsten

, p. 5674 - 5678 (2021/08/03)

2-Aryl-1-sulfonyl-substituted cyclobutanes were prepared in an intermolecular [2 + 2] photocycloaddition from various α,β-unsaturated sulfones and olefins upon irradiation at λ = 300 nm (26 examples, 60-99% yield). Lewis acids catalyzed the [2 + 2] photocycloaddition of 2-benzimidazolyl styryl sulfones. At short wavelengths, the latter substrates underwent C-S bond cleavage but AlBr3 (5 mol %) allowed for an intermolecular reaction with 2,3-dimethyl-2-butene at longer wavelengths. A chiral-at-metal Lewis acid (2 mol %) facilitated an enantioselective reaction (up to 77% ee).

A catalyst-free and additive-free method for the synthesis of benzothiazolethiones from: O -iodoanilines, DMSO and potassium sulfide

Zhu, Xiaoming,Li, Wenguang,Luo, Xiai,Deng, Guobo,Liang, Yun,Liu, Jianbing

supporting information, p. 1970 - 1974 (2018/05/23)

Under catalyst-free and additive-free conditions, a novel, convenient, eco-friendly method for the synthesis of benzothiazolethiones has been developed. The three-component reaction of o-iodoanilines and K2S with DMSO proceeded smoothly and the corresponding benzothiazolethiones were obtained with good isolated yields. Meanwhile, this method could be used for the synthesis of thioureas from primary diamines. Furthermore, mechanism research showed that DMSO not only functioned as a carbon source, but also as a mild oxidant in this reaction.

Synthesis of 2-Alkoxy/Thioalkoxy Benzo[d]imidazoles and 2-Thione Benzo[d]imidazoles via a Phase-Based, Chemoselective Reaction

Yoon, Hyo-Jeong,Yang, Seung-Ju,Gong, Young-Dae

, p. 738 - 747 (2017/12/18)

2-Alkoxy/thioalkoxy benzo-[d]-imidazole and 2-thione benzo-[d]-imidazole libraries were constructed in solution phase and on solid phase, respectively. The key step in this work is the phase-based chemoselective reaction of the 2-mercaptobenzo-[d]-imidazole intermediate with benzyl chloride (solution phase) and Merrifield resin (solid phase). In the solution-phase case, benzyl chloride reacted with the thiol group of 2-mercaptobenzo-[d]-imidazole, whereas in the solid-phase case, Merrifield resin was introduced at an internal amine group of benzo-[d]-imidazole. To afford the desired 2-alkoxy/thioalkoxy benzo-[d]-imidazole analogues, we used various alkyl halides, alcohols, and thiols in solution phase, and to obtain 2-thione benzo-[d]-imidazole derivatives on solid phase, we used diverse alkyl halides and boronic acids. Finally, to measure the drug potential to be orally active and the molecular diversity in three-dimensional (3D) space, we calculated physicochemical properties and displayed energy-minimized 3D structures. As a result, the libraries from solution phase and solid phase show distinct features in physicochemical properties and skeletal diversities in 3D space.

Highly efficient tandem syntheses of unsymmetrically substituted isomeric S,N-disubstituted-2-mercaptobenzimidazoles

Rao, S. Srinivas,Reddy, Ch Venkata Ramana,Dubey

, p. 829 - 832 (2015/06/30)

Highly efficient tandem syntheses of unsymmetrically substituted isomeric S,N-disubstituted-2-mercaptobenzimidazoles have been developed. The structures of 6a-d and isomeric compounds 9a-d have been synthesized from 2-mercaptobenzimidazole using tandem synthesis. The structures of 6a-d and isomeric compounds 9a-d have been established by spectral and analytical data, and by unambiguous syntheses.

A green and simple synthesis of N-substituted-2-mercaptobenzimidazoles

Rao, S Srinivas,Dubey,Kumari, Y Bharathi

, p. 1210 - 1213 (2013/10/08)

A green and simple synthesis of N-alkyl-2-mercaptobenzimidazoles 5 (R= CH3, C2H5, CH2Ph) under, different conditions has been developed from N-alkyl-2-chlorobenzimidazole (i.e. CH 3, C2H5, CH2Ph) 4 by reaction with thiourea by physical grinding or by using green solvents like ethanol, PEG-600, etc. or by using micro-wave irradiation technique. Copyright

Some Benzyl-Substituted Imidazoles, Triazoles, Tetrazoles, Pyridinethiones, and Structural Relatives as Multisubstrate Inhibitors of Dopamine β-Hydroxylase. 4. Structure-Activity Relationships at the Copper Binding Site

Kruse, Lawrence I.,Kaiser, Carl,DeWolf, Walter E.,Finkelstein, Joseph A.,Frazee, James S.,et al.

, p. 781 - 789 (2007/10/02)

Structure-activity relationships (SAR) were determined for novel multisubstrate inhibitors of dopamine β-hydroxylase (DBH; EC 1.14.17.1) by examining the effects upon in vitro inhibitory potencies resulting from structural changes at the copper-binding region of inhibitor.Attempts were made to determine replacement groups for the thione sulfur atom of the prototypical inhibitor 1-(4-hydroxybenzyl)imidazole-2-thione described previously.The synthesis and evaluation of oxygen and nitrogen analogues of the soft thione group demonstrated the sulfur atom to be necessary for optimal activity.An additional series of imidazole-2-thione relatives was prepared in an effort to probe the relationship between the pKa of the ligand group and inhibitor potency.In vitro inhibitory potency was shown not to correlate with ligand pKa over a range of approximately 10 pKa units, and a rationale for this is advanced.Additional ligand modifications were prepared in order to explore bulk tolerance at the enzyme oxygen binding site and to determine the effects of substituting a six-membered ligand group for the five-membered imidazole-2-thione ligand.

A Facile One Pot Synthesis of 1-Alkylbenzimidazoline-2-thiones

Lee, Tae Ryong,Kim, Kyongtae

, p. 747 - 751 (2007/10/02)

Reactions of benzimidazoline-2-thione with alkyl halides in the presence of sodium naphthalenide in tetrahydrofuran at room temperature under a nitrogen atmosphere afforded 1-alkyl-2-alkylthiobenzimidazoles in excellent yields, which underwent a bond cleavage between S and C of alkyl group to give excellent yields of 1-alkylbenzimidazoline-2-thiones by the treatment with an additional amount of sodium naphthalenide.

1-substituted-2-mercapto benzimidazole compounds and intermediates

-

, (2008/06/13)

1-substituted-2-mercapto(or aminomethyl)benzimidazole compounds of the formula STR1 inhibit dopamine-β-hydroxylase activity. Intermediates are also disclosed.

CONDENSED DERIVATIVES OF BENZAZOLES. 1. SYNTHESIS OF 6- AND 5-SUBSTITUTED BENZIMIDAZOQUINAZOLIN-12-ONES

Popov, I. I.,Boroshko, S. L.,Tertov, B. A.,Makarov, S. P.,Simonov, A. M.,Simkin, B. Ya.

, p. 1348 - 1352 (2007/10/02)

6(5)H-Benzimidazoquinazolin-12-one was obtained in high yield by condensation of benzimidazole-2-sulfonic acid with anthranilic acid.Methods for the introduction of substituents selectively into the 5 and 6 positions of this heterocycle were develo

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