N-{1-[2-(4-Isothiocyanatophenyl)Ethyl]-4-Piperidinyl}-N-Phenylpropanamide

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Formula C23H27N3OS
IUPAC Name n-[1-[2-(4-isothiocyanatophenyl)ethyl]-4-piperidyl]-n-phenyl-propanamide
Molecular Mass 393.545 g·mol−1
Heat of Formation 105.9 ± 16.7 kJ·mol−1
Dipole Moment 6.22 ± 1.08 D
Volume 497.92 Å 3
Surface Area 432.38 Å 2
HOMO Energy -8.68 ± 0.55 eV
LUMO Energy 2.00 ± eV
Point Group Symmetry C1
Synonyms
  • fentanyl isothiocyanate
  • fentanyl ncs
  • fit alkylating agent
  • n-[1-[2-(4-isothiocyanatophenyl)ethyl]-4-piperidinyl]-n-phenylpropanamide
  • n-[1-[2-(4-isothiocyanatophenyl)ethyl]-4-piperidyl]-n-phenyl-propanamide
  • n-[1-[2-(4-isothiocyanatophenyl)ethyl]-4-piperidyl]-n-phenyl-propionamide
  • n-[1-[2-(4-isothiocyanatophenyl)ethyl]piperidin-4-yl]-n-phenyl-propanamide
  • propanamide, n-(1-(2-(4-isothiocyanatophenyl)ethyl)-4-piperidinyl)-n-phenyl-
  • tocris-1480
CAS Number(s)
  • 85951-63-9
InChIKey VDKBIFPJULZUPU-UHFFFAOYSA-N
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