2-(2-methyl-3-furoyl)-N-phenylhydrazinecarbothioamide , CAS No.306954-85-8

CAS: 306954-85-8 Cat. No.: M1034934 PubChem CID: 877023

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=CO1)C(=O)NNC(=S)NC2=CC=CC=C2
• IUPAC Name: 1-[(2-methylfuran-3-carbonyl)amino]-3-phenylthiourea
• InChIKey: NMHPVJXPRNWBMG-UHFFFAOYSA-N
• INCHI: 1S/C13H13N3O2S/c1-9-11(7-8-18-9)12(17)15-16-13(19)14-10-5-3-2-4-6-10/h2-8H,1H3,(H,15,17)(H2,14,16,19)
• Isomeric SMILES: CC1=C(C=CO1)C(=O)NNC(=S)NC2=CC=CC=C2
• PubChem CID: 877023

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furans
      • Subclass Furoic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furans
• Subclass: Furoic acid and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Furan-3-carboxylic acid and derivatives
• Alternative Parents: Benzene and substituted derivatives Thiosemicarbazides Heteroaromatic compounds Carboxylic acid hydrazides Oxacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furan-3-carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Thiosemicarbazide - Heteroaromatic compound - Carboxylic acid hydrazide - Carboxylic acid derivative - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furan-3-carboxylic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof at the ring 3-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: 275.330 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 275.073 Da
• Monoisotopic Mass: 275.073 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 332.000
• 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