3-Amino-6-bromopyrazine-2-thiol - ≥95% , CAS No.6863-75-8

CAS: 6863-75-8 Cat. No.: A1024304 Molecular Weight: 206.07 PubChem CID: 14227539

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(NC(=S)C(=N1)N)Br
• IUPAC Name: 3-amino-6-bromo-1H-pyrazine-2-thione
• InChIKey: RUQSMGOYPDHLPR-UHFFFAOYSA-N
• INCHI: 1S/C4H4BrN3S/c5-2-1-7-3(6)4(9)8-2/h1H,(H2,6,7)(H,8,9)
• Isomeric SMILES: C1=C(NC(=S)C(=N1)N)Br
• PubChem CID: 14227539
• Molecular Weight: 206.07

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: Aminopyrazines
• Alternative Parents: Imidolactams Aryl bromides Thiolactams Heteroaromatic compounds Azacyclic compounds Primary amines Organosulfur compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrazine - Aryl bromide - Aryl halide - Imidolactam - Heteroaromatic compound - Thiolactam - Azacycle - Organosulfur compound - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminopyrazines. These are organic compounds containing an amino group attached to a pyrazine ring.
• 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

Chemical and Physical Properties

• Molecular Weight: 206.070 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 204.931 Da
• Monoisotopic Mass: 204.931 Da
• Topological Polar Surface Area: 82.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 208.000
• 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