2-(4-Methylphthalazinylthio)acetamide , CAS No.84257-72-7

CAS: 84257-72-7 Cat. No.: M1263780 Molecular Weight: 233.29

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=NN=C(C2=CC=CC=C12)SCC(=O)N
• IUPAC Name: 2-(4-methylphthalazin-1-yl)sulfanylacetamide
• InChIKey: NIWMVLMKNPRICV-UHFFFAOYSA-N
• INCHI: 1S/C11H11N3OS/c1-7-8-4-2-3-5-9(8)11(14-13-7)16-6-10(12)15/h2-5H,6H2,1H3,(H2,12,15)
• Molecular Weight: 233.29

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: Phthalazines
• Alternative Parents: Alkylarylthioethers Pyridazines and derivatives Benzenoids Heteroaromatic compounds Primary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazine - Aryl thioether - Alkylarylthioether - Pyridazine - Benzenoid - Heteroaromatic compound - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Thioether - Sulfenyl compound - Azacycle - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalazines. These are compounds containing a phthalazine moiety, which consists of a benzene ring fused to a pyridazine, forming a 2,3-benzodiazine skeleton.
• 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: 233.290 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 233.062 Da
• Monoisotopic Mass: 233.062 Da
• Topological Polar Surface Area: 94.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 262.000
• 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