3-[({4-[(4-Nitrophenyl)Amino]Phenyl}Carbamothioyl)Sulfanyl]Propanoic Acid

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Properties Simple | Detailed

Formula C16H15N3O4S2
IUPAC Name 3-[[4-(4-nitroanilino)phenyl]carbamothioylsulfanyl]propanoic acid
Molecular Mass 377.438 g·mol−1
Heat of Formation -111.9 ± 16.7 kJ·mol−1
Dipole Moment 5.87 ± 1.08 D
Volume 419.5 Å 3
Surface Area 378.44 Å 2
HOMO Energy -8.86 ± 0.55 eV
LUMO Energy 1.64 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[[4-[(4-nitrophenyl)amino]phenyl]carbamothioylsulfanyl]propanoic acid
  • 3-[[4-[(4-nitrophenyl)amino]phenyl]thiocarbamoylthio]propionic acid
  • 3-[[[[4-[(4-nitrophenyl)amino]phenyl]amino]-thioxomethyl]thio]propanoic acid
  • cgp-8065
  • propanoic acid, 3-((((4-((4-nitrophenyl)amino)phenyl)amino)thioxomethyl)thio)-
CAS Number(s)
  • 62939-04-2
InChIKey CTOSDJOWBFXFCP-UHFFFAOYSA-N
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