Pyrazine-2-thiocarboxamide - ≥97% , CAS No.4604-72-2

CAS: 4604-72-2 Cat. No.: P170458 Formula: C₅H₅N₃S Molecular Weight: 139.18 EC Number: 662-901-0 PubChem CID: 2797467

GRADE & PURITY ≥97%

Synonyms

pyrazine carbothioamide|Pyrazinecarbothioamide|2-Pyrazinethiocarboxamide|pyrazine-2-carbothioamide|Thiopyrazinamide|Pyrazine thiocarboxamide|2-Pyrazinecarbothioamide|Pyrazinecarboxamide, thio-|Pyrazine-2-thio Carboxamide|Pyrazine-2-thiocarboxamide|Pyrazinethiocarboxamide

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

pyrazine carbothioamide | Pyrazinecarbothioamide | 2-Pyrazinethiocarboxamide | pyrazine-2-carbothioamide | Thiopyrazinamide | Pyrazine thiocarboxamide | 2-Pyrazinecarbothioamide | Pyrazinecarboxamide, thio- | Pyrazine-2-thio Carboxamide | Pyrazine-2-thiocarboxamide | Pyrazinethiocarboxamide

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

Pubchem Sid

488194029

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488194029

Canonical Smiles

C1=CN=C(C=N1)C(=S)N

IUPAC Name

pyrazine-2-carbothioamide

InChIKey

LIURPUMROGYCLW-UHFFFAOYSA-N

INCHI

1S/C5H5N3S/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)

Isomeric SMILES

C1=CN=C(C=N1)C(=S)N

WGK Germany

1

RTECS

uq2360000

PubChem CID

2797467

Molecular Weight

139.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazines
• Alternative Parents: Thioamides Heteroaromatic compounds Thiocarboxylic acid amides Azacyclic compounds Thiocarbonyl compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazine - Heteroaromatic compound - Thioamide - Azacycle - Thiocarboxylic acid amide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Thiocarbonyl group - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazines. These are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
• 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(non-human)

Mycobacterium tuberculosis variant bovis (1746 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in organic solvents, ethanol, DMSO.
• Melt Point(°C): 195-200℃
• Molecular Weight: 139.180 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 139.02 Da
• Monoisotopic Mass: 139.02 Da
• Topological Polar Surface Area: 83.900 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 115.000
• 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

Frequently Asked Questions

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4604-72-2, the molecular formula is C5H5N3S, and the molecular weight is 139.18 g/mol. InChIKey LIURPUMROGYCLW-UHFFFAOYSA-N.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.