2-(1-(Thiophen-2-yl)ethylidene)hydrazinecarbothioamide - ≥95% , CAS No.5351-71-3

CAS: 5351-71-3 Cat. No.: T1052303 Molecular Weight: 199.3 PubChem CID: 5929944

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=NNC(=S)N)C1=CC=CS1
• IUPAC Name: [(E)-1-thiophen-2-ylethylideneamino]thiourea
• InChIKey: PJVHAJJEMJNPHN-WEVVVXLNSA-N
• INCHI: 1S/C7H9N3S2/c1-5(9-10-7(8)11)6-3-2-4-12-6/h2-4H,1H3,(H3,8,10,11)/b9-5+
• Isomeric SMILES: C/C(=N\NC(=S)N)/C1=CC=CS1
• PubChem CID: 5929944
• Molecular Weight: 199.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Hydrazines and derivatives
        • Level5 Thiosemicarbazides
          • Level6 Thiosemicarbazones

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Hydrazines and derivatives
• Intermediate Tree Nodes: Thiosemicarbazides
• Direct Parent: Thiosemicarbazones
• Alternative Parents: Thiophenes Heteroaromatic compounds Organosulfur compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiosemicarbazone - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Hydrocarbon derivative - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiosemicarbazones. These are compounds containing the thiosemicarbazone functional group obtained by replacing the carbonyl group by a thiocarbonyl 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: 199.300 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 199.024 Da
• Monoisotopic Mass: 199.024 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 203.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1