N-Benzyl-2-(2-(2,4-dichlorophenoxy)propanoyl)hydrazinecarbothioamide , CAS No.288154-62-1

CAS: 288154-62-1 Cat. No.: N935013 Molecular Weight: 398.32 EC Number: 657-151-6 PubChem CID: 3638407

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C(=O)NNC(=S)NCC1=CC=CC=C1)OC2=C(C=C(C=C2)Cl)Cl
• IUPAC Name: 1-benzyl-3-[2-(2,4-dichlorophenoxy)propanoylamino]thiourea
• InChIKey: OZDOZUZCTZQUMQ-UHFFFAOYSA-N
• INCHI: 1S/C17H17Cl2N3O2S/c1-11(24-15-8-7-13(18)9-14(15)19)16(23)21-22-17(25)20-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,21,23)(H2,20,22,25)
• Isomeric SMILES: CC(C(=O)NNC(=S)NCC1=CC=CC=C1)OC2=C(C=C(C=C2)Cl)Cl
• PubChem CID: 3638407
• Molecular Weight: 398.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Aryl chlorides Thiosemicarbazides Carboxylic acid hydrazides Organosulfur compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - 1,3-dichlorobenzene - Alkyl aryl ether - Aryl chloride - Aryl halide - Thiosemicarbazide - Carboxylic acid hydrazide - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 398.300 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 397.042 Da
• Monoisotopic Mass: 397.042 Da
• Topological Polar Surface Area: 94.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 450.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1