3-{4-[(5Z,7E)-3,10-Dithioxo-2,4,5,8,9,11-Hexaazadodeca-5,7-Dien-6-Yl]Phenyl}Propanoic Acid

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Properties Simple | Detailed

Formula C15H20N6O2S2
IUPAC Name 3-[4-[(z)-n-(methylcarbamothioylamino)-c-[(e)-(methylcarbamothioylhydrazono)methyl]carbonimidoyl]phenyl]propanoic acid
Molecular Mass 380.488 g·mol−1
Heat of Formation 40.8 ± 16.7 kJ·mol−1
Dipole Moment 6.81 ± 1.08 D
Volume 453.84 Å 3
Surface Area 407.1 Å 2
HOMO Energy -8.55 ± 0.55 eV
LUMO Energy -1.37 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[4-[(1z,2e)-1,2-bis[(methylamino-thioxomethyl)hydrazono]ethyl]phenyl]propanoic acid
  • 3-[4-[n-(methylcarbamothioylamino)-c-[(e)-(methylcarbamothioylhydrazinylidene)methyl]carbonimidoyl]phenyl]propanoic acid
  • 3-[4-[n-(methylcarbamothioylamino)-c-[(e)-(methylcarbamothioylhydrazono)methyl]carbonimidoyl]phenyl]propanoic acid
  • 3-[4-[n-(methylthiocarbamoylamino)-c-[(e)-(methylthiocarbamoylhydrazono)methyl]carbonimidoyl]phenyl]propionic acid
  • 4-carboxyethylphenylglyoxal-bis(n-methylthiosemicarbazone)
  • benzenepropanoic acid, 4-(1,2-bis(((methylamino)thioxomethyl)hydrazono)ethyl)-
  • ce-dts
CAS Number(s)
  • 95297-83-9
InChIKey ZNINVKMGYTYFBI-INXKBDOGSA-N
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