6-[(Phenylsulfanyl)methyl]-2-sulfanyl-4-pyrimidinol , CAS No.189057-68-9

CAS: 189057-68-9 Cat. No.: P994361 Molecular Weight: 250.34 EC Number: 110-399-4 PubChem CID: 1488634

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)SCC2=CC(=O)NC(=S)N2
• IUPAC Name: 6-(phenylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
• InChIKey: VNTBGGWDZYETPH-UHFFFAOYSA-N
• INCHI: 1S/C11H10N2OS2/c14-10-6-8(12-11(15)13-10)7-16-9-4-2-1-3-5-9/h1-6H,7H2,(H2,12,13,14,15)
• Isomeric SMILES: C1=CC=C(C=C1)SCC2=CC(=O)NC(=S)N2
• PubChem CID: 1488634
• Molecular Weight: 250.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Thiophenol ethers 2-Thiopyrimidines Alkylarylthioethers Pyrimidones Pyrimidinethiones Benzene and substituted derivatives Hydropyrimidines Vinylogous amides Heteroaromatic compounds Lactams Thioureas Sulfenyl compounds Azacyclic compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Pyrimidinethione - 2-thiopyrimidine - Pyrimidone - Thiopyrimidine - Alkylarylthioether - Monocyclic benzene moiety - Hydropyrimidine - Pyrimidine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Lactam - Thiourea - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
• 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: 250.300 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 250.023 Da
• Monoisotopic Mass: 250.023 Da
• Topological Polar Surface Area: 98.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 322.000
• 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