2-(4,5-Dichloro-2-Isothiocyanatophenyl)-N-Methyl-N-[(1S,2S)-2-(1-Pyrrolidinyl)Cyclohexyl]Acetamide

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Formula C20H25Cl2N3OS
IUPAC Name 2-(4,5-dichloro-2-isothiocyanato-phenyl)-n-methyl-n-[(1s,2s)-2-pyrrolidin-1-ylcyclohexyl]acetamide
Molecular Mass 426.403 g·mol−1
Heat of Formation -65.0 ± 16.7 kJ·mol−1
Dipole Moment 6.65 ± 1.08 D
Volume 502.71 Å 3
Surface Area 394.06 Å 2
HOMO Energy -8.81 ± 0.55 eV
LUMO Energy -1.19 ± eV
Point Group Symmetry C1
Synonyms
  • 2-(4,5-dichloro-2-isothiocyanato-phenyl)-n-methyl-n-[(1s,2s)-2-pyrrolidin-1-ylcyclohexyl]acetamide
  • 2-(4,5-dichloro-2-isothiocyanato-phenyl)-n-methyl-n-[(1s,2s)-2-pyrrolidin-1-ylcyclohexyl]ethanamide
  • 2-(4,5-dichloro-2-isothiocyanatophenyl)-n-methyl-n-[(1s,2s)-2-1-pyrrolidinylcyclohexyl]acetamide
  • 2-(4,5-dichloro-2-isothiocyanatophenyl)-n-methyl-n-[(1s,2s)-2-pyrrolidin-1-ylcyclohexyl]acetamide
InChIKey SPEPFQRDPVNKTR-OALUTQOASA-N
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