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Chemical substance record

Oltipraz

64224-21-1C8H6N2S3226.351 g/mol
Organic/Inorganic Small MoleculeChEBI source record

A 1,2-dithiole that is 3H-1,2-dithiole-3-thione substituted at positions 4 and 5 by methyl and pyrazin-2-yl groups respectively. — ChEBI

Safety references

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Identity & molecular properties

Source-linked values
CAS number64224-21-1ChEBI ↗
Molecular formulaC8H6N2S3ChEBI ↗
Molar mass226.351 g/molChEBI ↗
Monoisotopic mass225.96931 DaChEBI ↗
Formal charge0ChEBI ↗
ChEBI identifierCHEBI:77319ChEBI ↗

Cross-source molecular data

PubChem
Molar mass226.3 g/molPubChem ↗
Exact mass225.96931172 DaPubChem ↗
Computed XLogP1.1PubChem ↗
Topological polar surface area (Ų)108PubChem ↗
H-bond donors0PubChem ↗
H-bond acceptors5PubChem ↗
Rotatable bonds1PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Molar masses differ between sources. Check isotope composition, source conventions and the original records before calculating a precise quantity.

Names & structural identifiers

Copy any identifier
oltipraz
4-methyl-5-(pyrazin-2-yl)-3H-1,2-dithiole-3-thione
CKNAQFVBEHDJQV-UHFFFAOYSA-N
Cc1c(-c2cnccn2)ssc1=S
InChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3

Names & synonyms

4-methyl-5-(pyrazin-2-yl)-3H-1,2-dithiole-3-thioneoltiprazum

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology
pyrazinesChEBI parent class · 38314 ↗1,2-dithioleChEBI parent class · 48859 ↗
organosulfur compoundorganic heterocyclic compoundorganic molecular entity

Roles recorded in ChEBI

antioxidantEC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitorantineoplastic agentschistosomicide drugprotective agentneurotoxinangiogenesis modulating agenthepatoprotective agentantimutagen

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass
Equivalent amount
0.00441792 mol

Uses 226.351 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions
S
Sulfur · 3 atoms
42.50%
C
Carbon · 8 atoms
42.45%
N
Nitrogen · 2 atoms
12.38%
H
Hydrogen · 6 atoms
2.67%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations
Involvement of pregnane X receptor in the regulation of CYP2B6 gene expression by oltipraz in human hepatocytes. ↗Toxicology in vitro : an international journal published in association with BIBRA · 2010 Mar · PMID 19833192
Antioxidant and mitochondrial protective effects of oxidized metabolites of oltipraz. ↗Expert opinion on drug metabolism & toxicology · 2010 Feb · PMID 20095791
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Sources & record history

Checked 27 Sep 2026
EMBL-EBI ChEBI · CHEBI:77319

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

NCBI PubChem · CID 47318 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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