5-((1-benzyl-1H-indol-3-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione , CAS No.302824-19-7

CAS: 302824-19-7 Cat. No.: B1273147 Molecular Weight: 361.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)C=C4C(=O)NC(=S)NC4=O
• IUPAC Name: 5-[(1-benzylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• InChIKey: ZLQJDJQLZWACEF-UHFFFAOYSA-N
• INCHI: 1S/C20H15N3O2S/c24-18-16(19(25)22-20(26)21-18)10-14-12-23(11-13-6-2-1-3-7-13)17-9-5-4-8-15(14)17/h1-10,12H,11H2,(H2,21,22,24,25,26)
• Molecular Weight: 361.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Thiobarbituric acid derivatives Indoles Substituted pyrroles Diazinanes Benzene and substituted derivatives Heteroaromatic compounds Thioureas Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Thiobarbiturate - 1,3-diazinane - Substituted pyrrole - Monocyclic benzene moiety - Benzenoid - Pyrrole - Heteroaromatic compound - Thiourea - Azacycle - Carboxylic acid derivative - Carbonyl group - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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: 361.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 361.088 Da
• Monoisotopic Mass: 361.088 Da
• Topological Polar Surface Area: 95.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 605.000
• 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