3-(1H-Imidazol-5-Yl)Propyl N'-[2-(Benzylsulfanyl)Ethyl]Carbamimidothioate

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Properties Simple | Detailed

Formula C16H22N4S2
IUPAC Name 3-(2-benzylsulfanylethyl)-2-(3-imidazol-3-ium-4-ylium-4-ylpropyl)isothiourea
Molecular Mass 334.503 g·mol−1
Heat of Formation 221.6 ± 16.7 kJ·mol−1
Dipole Moment 5.22 ± 1.08 D
Volume 413.59 Å 3
Surface Area 301.59 Å 2
HOMO Energy -8.18 ± 0.55 eV
LUMO Energy -0.38 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[3-(3h-imidazol-4-yl)propylsulfanyl]-n'-[2-(phenylmethylsulfanyl)ethyl]formamidine
  • 1-[3-(3h-imidazol-4-yl)propylsulfanyl]-n'-[2-(phenylmethylsulfanyl)ethyl]methanimidamide
  • 1-[3-(3h-imidazol-4-yl)propylthio]-n'-[2-(phenylmethylthio)ethyl]formamidine
  • carbamimidothioic acid, (2-((phenylmethyl)thio)ethyl)-, 3-(1h-imidazol-4-yl)propyl ester
  • n'-[2-(benzylthio)ethyl]-1-[3-(3h-imidazol-4-yl)propylthio]formamidine
  • vuf 8414
  • vuf-8414
CAS Number(s)
  • 102203-15-6
InChIKey OLMZOTFZIULJIL-UHFFFAOYSA-N
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