2-Mercapto-5-nitrobenzimidazole - ≥98%(HPLC) , CAS No.6325-91-3

CAS: 6325-91-3 Cat. No.: M134710 Molecular Weight: 195.2 Beilstein Registry Number: 24(3/4)293 EC Number: 626-520-3

GRADE & PURITY ≥98%(HPLC)

Synonyms

Oprea1_137907 | 2H-Benzimidazole-2-thione,3-dihydro-5-nitro- | 2-thione | Oprea1_044883 | DTXSID7064235 | PS-10567 | 6-nitro-1H-1,3-benzodiazole-2-thiol | EU-0000851 | EN300-03266 | MFCD00804727 | M1325 | Z56877848 | 5-nitro-1H-1,3-benzodiazole-2-thiol |

Storage

Room temperature

Shipped In

Normal

Overview

2-Mercapto-5-nitrobenzimidazole (MNB) is a charge transfer molecule and its influence on SiO2 and Au electrode on pentacene organic thin film transistors has been investigated. The treatment of the Au electrodes of an organic bottom-contact thin film transistor with MNB, improves the current-voltage characteristics.

Specifications

Synonyms

Oprea1_137907 | 2H-Benzimidazole-2-thione, 3-dihydro-5-nitro- | 2-thione | Oprea1_044883 | DTXSID7064235 | PS-10567 | 6-nitro-1H-1, 3-benzodiazole-2-thiol | EU-0000851 | EN300-03266 | MFCD00804727 | M1325 | Z56877848 | 5-nitro-1H-1, 3-benzodiazole-2-thiol |

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504762681
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762681
• Canonical Smiles: C1=CC2=C(C=C1[N+](=O)[O-])NC(=S)N2
• IUPAC Name: 5-nitro-1,3-dihydrobenzimidazole-2-thione
• InChIKey: YPXQSGWOGQPLQO-UHFFFAOYSA-N
• INCHI: 1S/C7H5N3O2S/c11-10(12)4-1-2-5-6(3-4)9-7(13)8-5/h1-3H,(H2,8,9,13)
• Isomeric SMILES: C1=CC2=C(C=C1[N+](=O)[O-])NC(=S)N2
• WGK Germany: 3
• Molecular Weight: 195.2
• Beilstein: 24(3/4)293
• Reaxy-Rn: 172127
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=172127&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Nitroaromatic compounds Imidazolethiones Benzenoids Imidazoles Heteroaromatic compounds Thioureas Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Nitroaromatic compound - Imidazole-2-thione - Benzenoid - Azole - Imidazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Thiourea - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Organic salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 274 °C (dec.) (lit.)
• Molecular Weight: 195.200 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 195.01 Da
• Monoisotopic Mass: 195.01 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 253.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Jincheng Ni, Yanyan Lu, Xuewen Chen, Haoming Bao, Yu Qiao, Shuai Zhang, Daoshuan Ding, Jiamei Jin, Huaiyuan Zhao, Qian Zhao, Jinhua Wang, Hongwen Zhang, Weiping Cai.  (2026)  Machine Learning-Driven Multidimensional Tea Profiling from a Single SERS Spectrum: Toward Practical Application.  ANALYST,      [PMID:] [10.1039/D6AN00093B]