2-({3-[(4-Methylbenzyl)oxy]-2-thienyl}carbonyl)-1-hydrazinecarbothioamide , CAS No.343375-97-3

CAS: 343375-97-3 Cat. No.: M999915 Peso molecular: 321.42 PubChem CID: 1482507

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)COC2=C(SC=C2)C(=O)NNC(=S)N
• IUPAC Name: [[3-[(4-methylphenyl)methoxy]thiophene-2-carbonyl]amino]thiourea
• InChIKey: MTNMOZVPZJGTNU-UHFFFAOYSA-N
• INCHI: 1S/C14H15N3O2S2/c1-9-2-4-10(5-3-9)8-19-11-6-7-21-12(11)13(18)16-17-14(15)20/h2-7H,8H2,1H3,(H,16,18)(H3,15,17,20)
• Isómeros SMILES: CC1=CC=C(C=C1)COC2=C(SC=C2)C(=O)NNC(=S)N
• PubChem CID: 1482507
• Peso molecular: 321.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxamides
• Alternative Parents: Toluenes Alkyl aryl ethers Thiosemicarbazides Heteroaromatic compounds Carboxylic acid hydrazides Organosulfur compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxamide - Alkyl aryl ether - Toluene - Monocyclic benzene moiety - Benzenoid - Thiosemicarbazide - Heteroaromatic compound - Carboxylic acid hydrazide - Ether - Carboxylic acid derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiophene carboxamides. These are compounds containing a thiophene ring which bears a carboxamide.
• 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

Propiedades químicas y físicas

• Peso molecular: 321.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 321.061 Da
• Monoisotopic Mass: 321.061 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 373.000
• 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