4-(4-Iodophenyl)-3-thiosemicarbazide - ≥95% , CAS No.41401-36-9

CAS: 41401-36-9 Cat. No.: I1061703 Molecular Weight: 293.13 EC Number: 674-143-8 PubChem CID: 2759372

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1NC(=S)NN)I
• IUPAC Name: 1-amino-3-(4-iodophenyl)thiourea
• InChIKey: CCSJNFXUPWXVKI-UHFFFAOYSA-N
• INCHI: 1S/C7H8IN3S/c8-5-1-3-6(4-2-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
• Isomeric SMILES: C1=CC(=CC=C1NC(=S)NN)I
• PubChem CID: 2759372
• Molecular Weight: 293.13

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Iodobenzenes
• Alternative Parents: Aryl iodides Thiosemicarbazides Organosulfur compounds Organopnictogen compounds Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Iodobenzene - Aryl iodide - Aryl halide - Thiosemicarbazide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene.
• 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

• Melt Point(°C): 200°(dec)
• Molecular Weight: 293.130 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 292.948 Da
• Monoisotopic Mass: 292.948 Da
• Topological Polar Surface Area: 82.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 157.000
• 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