5-bromo-N-(2,3-dihydroindole-1-carbothioyl)furan-2-carboxamide , CAS No.642973-76-0

CAS: 642973-76-0 Cat. No.: B1251724 Molecular Weight: 351.22

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CN(C2=CC=CC=C21)C(=S)NC(=O)C3=CC=C(O3)Br
• IUPAC Name: 5-bromo-N-(2,3-dihydroindole-1-carbothioyl)furan-2-carboxamide
• InChIKey: KNILZOOKFPUAHW-UHFFFAOYSA-N
• INCHI: 1S/C14H11BrN2O2S/c15-12-6-5-11(19-12)13(18)16-14(20)17-8-7-9-3-1-2-4-10(9)17/h1-6H,7-8H2,(H,16,18,20)
• Molecular Weight: 351.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Furoic acid and derivatives Benzenoids Aryl bromides Heteroaromatic compounds Thioureas Oxacyclic compounds Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Furoic acid or derivatives - Aryl bromide - Aryl halide - Benzenoid - Furan - Heteroaromatic compound - Thiourea - Azacycle - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• 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: 351.220 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 349.972 Da
• Monoisotopic Mass: 349.972 Da
• Topological Polar Surface Area: 77.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 407.000
• 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