5-Aminopyrimidine-4,6-dithiol , CAS No.54660-92-3

CAS: 54660-92-3 Cat. No.: A930657 Formula: C₄H₅N₃S₂ Peso molecolare: 159.200 Numero EC: 974-197-5

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

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

IUPAC Name

5-amino-4-sulfanyl-1H-pyrimidine-6-thione

InChIKey

GAOXXCQGXVGDDU-UHFFFAOYSA-N

INCHI

1S/C4H5N3S2/c5-2-3(8)6-1-7-4(2)9/h1H,5H2,(H2,6,7,8,9)

Peso molecolare

159.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidinethiones
• Alternative Parents: Aminopyrimidines and derivatives Hydropyrimidines Thiolactams Heteroaromatic compounds Azacyclic compounds Thiols Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidinethione - Aminopyrimidine - Hydropyrimidine - Heteroaromatic compound - Thiolactam - Azacycle - Arylthiol - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as pyrimidinethiones. These are compounds containing a pyrimidine ring that bears a thioketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 159.200 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 158.992 Da
• Monoisotopic Mass: 158.992 Da
• Topological Polar Surface Area: 83.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 206.000
• 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