2-Cyano-1-Methyl-3-(2-{[(4-Methyl-1H-Imidazol-5-Yl)Methyl]Sulfanyl}Ethyl)-1-Nitrosoguanidine

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Properties Simple | Detailed

Formula C10H15N7OS
IUPAC Name 3-cyano-1-methyl-2-[2-[(5-methylimidazol-1-ium-5-ylium-4-yl)methylsulfanyl]ethyl]-1-nitroso-guanidine
Molecular Mass 281.337 g·mol−1
Heat of Formation 382.4 ± 16.7 kJ·mol−1
Dipole Moment 4.80 ± 1.08 D
Volume 339.11 Å 3
Surface Area 293.52 Å 2
HOMO Energy -8.14 ± 0.55 eV
LUMO Energy -0.57 ± eV
Point Group Symmetry C1
Synonyms
  • 2-cyano-1-methyl-3-(2-{[(4-methyl-1h-imidazol-5-yl)methyl]thio}ethyl)-1-nitrosoguanidine
  • 3-cyano-1-methyl-2-[2-[(5-methyl-1h-imidazol-4-yl)methylsulfanyl]ethyl]-1-nitroso-guanidine
  • 3-cyano-1-methyl-2-[2-[(5-methyl-1h-imidazol-4-yl)methylsulfanyl]ethyl]-1-nitrosoguanidine
  • 3-cyano-1-methyl-2-[2-[(5-methyl-1h-imidazol-4-yl)methylthio]ethyl]-1-nitroso-guanidine
  • 3-cyano-1-methyl-2-[2-[(5-methyl-1h-imidazol-4-yl)methylthio]ethyl]-1-nitrosoguanidine
  • guanidine, 2-cyano-1-methyl-3-(2-(((5-methylimidazol-4-yl)methyl)thio)ethyl)-1-n
  • guanidine, 2-cyano-1-methyl-3-(2-(((5-methylimidazol-4-yl)methyl)thio)ethyl)-1-nitroso-
  • guanidine, n'-cyano-n-methyl-n''-(2-(((5-methyl-1h-imidazol-4-yl)methyl)thio)ethyl)-n-nitroso-
  • n-nitrosocimetidine
  • nitrocimetidine
  • nitrosocimetidine
CAS Number(s)
  • 73785-40-7
InChIKey LFTUYYPQNCJQGN-UHFFFAOYSA-N
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