3-(3,5-Dimethyl-phenyl)-2-mercapto-3H-quinazolin-4-one , CAS No.113269-21-9

CAS: 113269-21-9 Cat. No.: D1328147 Molecular Weight: 282.36 PubChem CID: 951040

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1)N2C(=O)C3=CC=CC=C3NC2=S)C
• IUPAC Name: 3-(3,5-dimethylphenyl)-2-sulfanylidene-1H-quinazolin-4-one
• InChIKey: VXJYPZPVUGXPEI-UHFFFAOYSA-N
• INCHI: 1S/C16H14N2OS/c1-10-7-11(2)9-12(8-10)18-15(19)13-5-3-4-6-14(13)17-16(18)20/h3-9H,1-2H3,(H,17,20)
• Isomeric SMILES: CC1=CC(=CC(=C1)N2C(=O)C3=CC=CC=C3NC2=S)C
• PubChem CID: 951040
• Molecular Weight: 282.36

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: m-Xylenes Pyrimidones Pyrimidinethiones 2-Thiopyrimidines Vinylogous amides Heteroaromatic compounds Thioureas Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - M-xylene - Xylene - 2-thiopyrimidine - Pyrimidinethione - Thiopyrimidine - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Thiourea - Lactam - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 282.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 282.083 Da
• Monoisotopic Mass: 282.083 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 401.000
• 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