3-(1H-Imidazol-4-Yl)Propyl N-[2-(4-Iodophenyl)Ethyl]Carbamimidothioate

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Properties Simple | Detailed

Formula C15H20IN4S
IUPAC Name 2-[3-(1h-imidazol-3-ium-5-id-5-yl)propyl]-3-[2-(4-iodophenyl)ethyl]isothiourea
Molecular Mass 415.316 g·mol−1
Heat of Formation 278.1 ± 16.7 kJ·mol−1
Dipole Moment 5.10 ± 1.08 D
Volume 402.72 Å 3
Surface Area 319.76 Å 2
HOMO Energy -8.92 ± 0.55 eV
LUMO Energy -0.57 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[3-(3h-imidazol-4-yl)propylsulfanyl]-n'-[2-(4-iodophenyl)ethyl]formamidine
  • 1-[3-(3h-imidazol-4-yl)propylsulfanyl]-n'-[2-(4-iodophenyl)ethyl]methanimidamide
  • 1-[3-(3h-imidazol-4-yl)propylthio]-n'-[2-(4-iodophenyl)ethyl]formamidine
  • carbamimidothioic acid, (2-(4-(iodo-125i)phenyl)ethyl)-3-(1h-imidazol-4-yl)propyl ester
  • s-(3-(4(5)-imidazolyl)propyl)-n-(2-(4-iodophenyl)ethyl)isothiouronium hydrogen sulfate
  • tocris-0779
CAS Number(s)
  • 143407-29-8
InChIKey UBHYDQAARZKHEZ-UHFFFAOYSA-N
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