1,1'-Thiocarbonyldiimidazole (TCDI) - ≥95% , CAS No.6160-65-2

CAS: 6160-65-2 Cat. No.: T111845 Molecular Weight: 178.21 Beilstein Registry Number: 609349 EC Number: 228-183-4 PubChem CID: 80264

GRADE & PURITY ≥95%

Synonyms

1-(1H-imidazol-1-ylcarbonothioyl)-1H-imidazole | 4-(morpholin-4-yl)-1,3,5-triazin-2-amine | di-1H-imidazol-1-ylmethanethion | Q2161003 | BRN 2443255 | DTXSID70210614 | TCDI | 4'-Amino-(1,1'-biphenyl)-4-carbonitrile | AKOS005206955 | doi:10.14272/RAFNCPHFR

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1-(1H-imidazol-1-ylcarbonothioyl)-1H-imidazole | 4-(morpholin-4-yl)-1, 3, 5-triazin-2-amine | di-1H-imidazol-1-ylmethanethion | Q2161003 | BRN 2443255 | DTXSID70210614 | TCDI | 4'-Amino-(1, 1'-biphenyl)-4-carbonitrile | AKOS005206955 | doi:10.14272/RAFNCPHFR

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CN(C=N1)C(=S)N2C=CN=C2
• IUPAC Name: di(imidazol-1-yl)methanethione
• InChIKey: RAFNCPHFRHZCPS-UHFFFAOYSA-N
• INCHI: 1S/C7H6N4S/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H
• Isomeric SMILES: C1=CN(C=N1)C(=S)N2C=CN=C2
• WGK Germany: 3
• PubChem CID: 80264
• Molecular Weight: 178.21
• Beilstein: 609349
• Reaxy-Rn: 609349

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 N-substituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: N-substituted imidazoles
• Alternative Parents: Heteroaromatic compounds Thioureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-substituted imidazole - Heteroaromatic compound - Thiourea - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
• 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: Soluble in terahydrofuran, toluene and dichloromethane.
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 96-103°C
• Molecular Weight: 178.220 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 178.031 Da
• Monoisotopic Mass: 178.031 Da
• Topological Polar Surface Area: 67.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 166.000
• 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

References

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