Diphenylthiocarbazide - ≥98% , CAS No.622-03-7

CAS: 622-03-7 Cat. No.: D155257 Molecular Weight: 258.34 EC Number: 210-717-2

GRADE & PURITY ≥98%

Synonyms

DTXSID8060743 | CARBOHYDRAZIDE, 1,5-DIPHENYL-3-THIO- | N',2-Diphenylhydrazine-1-carbothiohydrazide | AI3-00863 | 1,5-Diphenyl-3-thiocarbohydrazide | 1,5-Diphenylthiocarbohydrazide | BRN 0752040 | N'',N'''-Diphenylthiocarbonohydrazide | 2,2'-Diphenylcarbon

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DTXSID8060743 | CARBOHYDRAZIDE, 1, 5-DIPHENYL-3-THIO- | N', 2-Diphenylhydrazine-1-carbothiohydrazide | AI3-00863 | 1, 5-Diphenyl-3-thiocarbohydrazide | 1, 5-Diphenylthiocarbohydrazide | BRN 0752040 | N'', N'''-Diphenylthiocarbonohydrazide | 2, 2'-Diphenylcarbon

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)NNC(=S)NNC2=CC=CC=C2
• IUPAC Name: 1,3-dianilinothiourea
• InChIKey: BNSNUHPJRKTRNT-UHFFFAOYSA-N
• INCHI: 1S/C13H14N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18)
• Isomeric SMILES: C1=CC=C(C=C1)NNC(=S)NNC2=CC=CC=C2
• RTECS: FF2800000
• Molecular Weight: 258.34
• Reaxy-Rn: 752040
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=752040&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylhydrazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylhydrazines
• Alternative Parents: Organosulfur compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylhydrazine - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylhydrazines. These are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl 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

• Solubility: Slightly soluble in Ethanol
• Sensitivity: Light Sensitive,Air Sensitive,Heat Sensitive
• Melt Point(°C): 155 °C
• Molecular Weight: 258.339 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 258.094 Da
• Monoisotopic Mass: 258.094 Da
• Topological Polar Surface Area: 80.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 223.000
• 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