4-Methyl-N-{4-[(4-Nitrophenyl)Amino]Phenyl}-1-Piperazinecarbothioamide 4-Oxide

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Properties Simple | Detailed

Formula C18H21N5O3S
IUPAC Name 4-methyl-n-[4-(4-nitroanilino)phenyl]-4-oxido-piperazin-4-ium-1-carbothioamide
Molecular Mass 387.456 g·mol−1
Heat of Formation 286.3 ± 16.7 kJ·mol−1
Dipole Moment 8.54 ± 1.08 D
Volume 449.5 Å 3
Surface Area 383.55 Å 2
HOMO Energy -8.78 ± 0.55 eV
LUMO Energy 1.63 ± eV
Point Group Symmetry C1
Synonyms
  • 1-piperazinecarbothioamide, 4-methyl-n-(4-((4-nitrophenyl)amino)phenyl)-, 4-oxide
  • 4-methyl-n-[4-[(4-nitrophenyl)amino]phenyl]-4-oxido-1-piperazin-4-iumcarbothioamide
  • 4-methyl-n-[4-[(4-nitrophenyl)amino]phenyl]-4-oxido-piperazin-4-ium-1-carbothioamide
  • 4-methyl-n-[4-[(4-nitrophenyl)amino]phenyl]-4-oxidopiperazin-4-ium-1-carbothioamide
  • cgp 13231
  • cgp-13231
CAS Number(s)
  • 113962-61-1
InChIKey JSGITMPYGNUQPT-UHFFFAOYSA-N
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