Cas no 1006482-09-2 (1-Benzyl-3-isothiocyanato-1H-pyrazole)

1-Benzyl-3-isothiocyanato-1H-pyrazole structure
1006482-09-2 structure
Product Name:1-Benzyl-3-isothiocyanato-1H-pyrazole
CAS No:1006482-09-2
MF:C11H9N3S
MW:215.274260282516
CID:2111714
Update Time:2023-08-04

1-Benzyl-3-isothiocyanato-1H-pyrazole Chemical and Physical Properties

Names and Identifiers

    • 1-benzyl-3-isothiocyanato-1H-pyrazole
    • 1-Benzyl-3-isothiocyanato-1H-pyrazole
    • Inchi: 1S/C11H9N3S/c15-9-12-11-6-7-14(13-11)8-10-4-2-1-3-5-10/h1-7H,8H2
    • InChI Key: XMDCCIKCGQCLSC-UHFFFAOYSA-N
    • SMILES: S=C=NC1C=CN(CC2C=CC=CC=2)N=1

Computed Properties

  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 3
  • Complexity: 244
  • Topological Polar Surface Area: 62.3
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