1H-indol-3-yl(morpholin-4-yl)methanethione - ≥98% , CAS No.54921-45-8

CAS: 54921-45-8 Cat. No.: H984131 Peso molecular: 246.330

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1COCCN1C(=S)C2=CNC3=CC=CC=C32
• IUPAC Name: 1H-indol-3-yl(morpholin-4-yl)methanethione
• InChIKey: LPNFNROQKIYLPG-UHFFFAOYSA-N
• INCHI: 1S/C13H14N2OS/c17-13(15-5-7-16-8-6-15)11-9-14-12-4-2-1-3-10(11)12/h1-4,9,14H,5-8H2
• Peso molecular: 246.330

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Substituted pyrroles Morpholines Benzenoids Thioamides Heteroaromatic compounds Thiocarboxylic acid amides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Thiocarbonyl compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Morpholine - Oxazinane - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Thioamide - Dialkyl ether - Ether - Oxacycle - Azacycle - Thiocarboxylic acid amide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Thiocarbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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

Propiedades químicas y físicas

• Peso molecular: 246.330 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 246.083 Da
• Monoisotopic Mass: 246.083 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 291.000
• 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