2-(4-methoxybenzoyl)-N-phenylhydrazinecarbothioamide - ≥97% , CAS No.91759-66-9

CAS: 91759-66-9 Cat. No.: M1048169 EC Number: 150-783-9 PubChem CID: 2306768

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C(=O)NNC(=S)NC2=CC=CC=C2
• IUPAC Name: 1-[(4-methoxybenzoyl)amino]-3-phenylthiourea
• InChIKey: ZXTQBJSOXBDTSR-UHFFFAOYSA-N
• INCHI: 1S/C15H15N3O2S/c1-20-13-9-7-11(8-10-13)14(19)17-18-15(21)16-12-5-3-2-4-6-12/h2-10H,1H3,(H,17,19)(H2,16,18,21)
• Isomeric SMILES: COC1=CC=C(C=C1)C(=O)NNC(=S)NC2=CC=CC=C2
• Alternate CAS: 91759-66-9
• PubChem CID: 2306768

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Thiosemicarbazides Carboxylic acid hydrazides Organosulfur compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Thiosemicarbazide - Carboxylic acid hydrazide - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene 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: 301.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 301.088 Da
• Monoisotopic Mass: 301.088 Da
• Topological Polar Surface Area: 94.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 351.000
• 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