1-(4-Methoxyphenyl)-3-[(2-oxo-3-indolyl)amino]thiourea - ≥98% , CAS No.947057

CAS: 947057 Cat. No.: M996713 Molecular Weight: 326.400

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NC(=S)N=NC2=C(NC3=CC=CC=C32)O
• IUPAC Name: 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea
• InChIKey: RRCQAXBOKBNIDS-UHFFFAOYSA-N
• INCHI: 1S/C16H14N4O2S/c1-22-11-8-6-10(7-9-11)17-16(23)20-19-14-12-4-2-3-5-13(12)18-15(14)21/h2-9,18,21H,1H3,(H,17,23)
• Molecular Weight: 326.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Hydroxyindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyindoles
• Alternative Parents: Methoxyanilines Indoles Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Substituted pyrroles Heteroaromatic compounds Azo compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organosulfur compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyindole - Indole - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Azo compound - Ether - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl 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: 326.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 326.084 Da
• Monoisotopic Mass: 326.084 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 440.000
• 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