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Mercaptobenzimidazole

CAS: 583-39-1 | C7H6N2S

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 583-39-1
Molecular Formula: C7H6N2S
Molecular Weight: 150.206 g/mol

Names and Synonyms:

Mercaptobenzimidazole
1,3-Dihydro-benzoimidazole-2-thione
1H-1,3-Benzodiazole-2-thiol
1H-Benzoimidazole-2-thiol
1,3-Dihydrobenzimidazole-2-thione
Rhenogran MBI 80
MBI 80
2-Sulfhydrylbenzimidazole
1H-Benzo[d]imidazole-2-thiol
Curekind MBI/B
1H-Benzo[d]imidazole-2(3H)-thione
Vulkanox MG
Sandant MB
Benzimidazolin-2-thione
NSC 21414
NSC 186246
1,3-Dihydro-2H-benzoimidazole-2-thione
Nonflex MB
2,3-Dihydro-1H-benzimidazole-2-thione
MB
Sumilizer MB
Antage MB
MB/K
Antioxidant MB/K
2-Mercapto-1H-benzimidazole
G 580
Vulkanox MBI
Nocrac MB
AO-MB
Vulkanox MB
2-Benzimidazolethione
Permanax 21
Antigene MB
o-Phenylenethiourea
Antioxidant MB
2-Thiobenzimidazole
ASM MB
1H-Benzimidazole-2-thiol
2-Mercaptobenzimidazole
1,3-Dihydro-2H-benzimidazole-2-thione
2-Benzimidazolinethione
2-Benzimidazolethiol
2H-Benzimidazole-2-thione, 1,3-dihydro-

Identifiers:

SMILES:
Sc1nc2ccccc2[nH]1
InChI:
InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 150.21 g/mol Legacy Database
wikipedia_url https://en.wikipedia.org/wiki/Mercaptobenzimidazole None Legacy Database
cas-canonical-smile S=C1NC=2C=CC=CC2N1 None Legacy Database
cas-inchi InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10) None Legacy Database
cas-inchi-key InChIKey=YHMYGUUIMTVXNW-UHFFFAOYSA-N None Legacy Database
cas-melting-point 298 °C None Legacy Database
cas-name 2-Mercaptobenzimidazole None Legacy Database
wikipedia-name Mercaptobenzimidazole None Legacy Database
LogP 1.8515999999999995 RDKit

Molecular

Property Value Source
Molecular Weight 150.206 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 150.025169192 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 10 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 2 count RDKit
Hydrogen Bond Donors 2 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 0 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 2 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 28.68 Ų RDKit

Molar

Property Value Source
Molar Refractivity 43.345700000000015 RDKit

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