TC3.6 - ≥95% , CAS No.16081-93-9

CAS: 16081-93-9 Cat. No.: T1023608 Formula: C₁₄H₁₀N₂S₂ Peso molecolare: 270.37 Numero EC: 106-826-9 PubChem CID: 3008080

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: C1=CC=C(C=C1)N2C(=S)C3=CC=CC=C3NC2=S
• IUPAC Name: 3-phenyl-1H-quinazoline-2,4-dithione
• InChIKey: DJJOAJCVIYRELX-UHFFFAOYSA-N
• INCHI: 1S/C14H10N2S2/c17-13-11-8-4-5-9-12(11)15-14(18)16(13)10-6-2-1-3-7-10/h1-9H,(H,15,18)
• Isomeri SMILES: C1=CC=C(C=C1)N2C(=S)C3=CC=CC=C3NC2=S
• WGK Germania: 3
• PubChem CID: 3008080
• Peso molecolare: 270.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Pyrimidinethiones 2-Thiopyrimidines Benzene and substituted derivatives Thiolactams Heteroaromatic compounds Thioureas Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Thiolactam - Thiourea - Azacycle - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine 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

Proprietà chimiche e fisiche

• Peso molecolare: 270.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 270.029 Da
• Monoisotopic Mass: 270.029 Da
• Topological Polar Surface Area: 79.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 350.000
• 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