8-[4-(4-Fluorophenyl)-4-Oxobutyl]-3-[2-(4-Isothiocyanatophenyl)Ethyl]-1-Phenyl-1,3,8-Triazaspiro[4.5]Decan-4-One

Molecule SVG Image

Properties Simple | Detailed

Formula C32H33FN4O2S
IUPAC Name 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[2-(4-isothiocyanatophenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Molecular Mass 556.693 g·mol−1
Heat of Formation -98.9 ± 16.7 kJ·mol−1
Dipole Moment 6.97 ± 1.08 D
Volume 671.78 Å 3
Surface Area 474.7 Å 2
HOMO Energy -8.52 ± 0.55 eV
LUMO Energy 1.98 ± eV
Point Group Symmetry C1
Synonyms
  • 8-[4-(4-fluorophenyl)-4-keto-butyl]-3-[2-(4-isothiocyanatophenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
  • n-(4-isothiocyanatophenethyl)spiperone
  • nips
CAS Number(s)
  • 135261-88-0
InChIKey UWMHXIDTSXFMCR-UHFFFAOYSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements C F H O N S