3-(4-Fluorophenyl)-2-mercapto-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one , CAS No.887200-87-5

CAS: 887200-87-5 Cat. No.: F1254080 PubChem CID: 2049308

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CSC2=C1NC(=S)N(C2=O)C3=CC=C(C=C3)F
• IUPAC Name: 3-(4-fluorophenyl)-2-sulfanylidene-6,7-dihydro-1H-thieno[3,2-d]pyrimidin-4-one
• InChIKey: UEOOHXWUERCDPM-UHFFFAOYSA-N
• INCHI: 1S/C12H9FN2OS2/c13-7-1-3-8(4-2-7)15-11(16)10-9(5-6-18-10)14-12(15)17/h1-4H,5-6H2,(H,14,17)
• Isomeric SMILES: C1CSC2=C1NC(=S)N(C2=O)C3=CC=C(C=C3)F
• PubChem CID: 2049308

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Pyrimidones Pyrimidinethiones 2-Thiopyrimidines Alkylarylthioethers Fluorobenzenes Aryl fluorides Vinylogous amides Heteroaromatic compounds Thioureas Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Aryl thioether - 2-thiopyrimidine - Thiopyrimidine - Fluorobenzene - Halobenzene - Pyrimidinethione - Pyrimidone - Alkylarylthioether - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Thiourea - Azacycle - Thioether - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. 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

Chemical and Physical Properties

• Molecular Weight: 280.300 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 280.014 Da
• Monoisotopic Mass: 280.014 Da
• Topological Polar Surface Area: 89.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 430.000
• 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