Cas no 127779-17-3 (Thiourea, N-cyano-N'-(4-nitrophenyl)-)

Thiourea, N-cyano-N'-(4-nitrophenyl)- structure
127779-17-3 structure
Product Name:Thiourea, N-cyano-N'-(4-nitrophenyl)-
CAS No:127779-17-3
MF:C8H6N4O2S
MW:222.22383928299
CID:1221969
PubChem ID:14569042
Update Time:2025-04-20

Thiourea, N-cyano-N'-(4-nitrophenyl)- Chemical and Physical Properties

Names and Identifiers

    • Thiourea, N-cyano-N'-(4-nitrophenyl)-
    • 1-cyano-3-(4-nitrophenyl)thiourea
    • DTXSID00561742
    • N-Cyano-N'-4-nitrophenylthiourea
    • 127779-17-3
    • SCHEMBL8983488
    • PVIKCPCKSSSIBU-UHFFFAOYSA-N
    • N-Cyano-N'-(4-nitrophenyl)thiourea
    • Inchi: 1S/C8H6N4O2S/c9-5-10-8(15)11-6-1-3-7(4-2-6)12(13)14/h1-4H,(H2,10,11,15)
    • InChI Key: PVIKCPCKSSSIBU-UHFFFAOYSA-N
    • SMILES: S=C(NC#N)NC1C=CC(=CC=1)[N+](=O)[O-]

Computed Properties

  • Exact Mass: 222.02114662g/mol
  • Monoisotopic Mass: 222.02114662g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 1
  • Complexity: 298
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2
  • Topological Polar Surface Area: 126?2
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