N-[(2Z)-3-(Allyldisulfanyl)-5-Hydroxy-2-Penten-2-Yl]-N-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]Formamide

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Properties Simple | Detailed

Formula C15H22N4O2S2
IUPAC Name n-[(z)-2-(allyldisulfanyl)-4-hydroxy-1-methyl-but-1-enyl]-n-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]formamide
Molecular Mass 354.491 g·mol−1
Heat of Formation -199.2 ± 16.7 kJ·mol−1
Dipole Moment 6.50 ± 1.08 D
Volume 422.92 Å 3
Surface Area 327.39 Å 2
HOMO Energy -8.93 ± 0.55 eV
LUMO Energy -1.26 ± eV
Point Group Symmetry C1
Synonyms
  • allithiamine
  • formamide, n-((4-amino-2-methyl-5-pyrimidinyl)methyl)-n-(4-hydroxy-1-methyl-2-(2-propenyldithio)-1-butenyl)-
  • n-(4-amino-2-methyl-5-pyrimidinylmethyl)-n-(2-allyldithio-4-hydroxy-1-methyl-1-butenyl)formamid
  • n-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-n-[(z)-5-hydroxy-3-prop-2-enyldisulfanyl-pent-2-en-2-yl]methanamide
  • n-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-[(z)-5-hydroxy-3-prop-2-enyldisulfanylpent-2-en-2-yl]formamide
  • n-[(z)-2-allyldisulfanyl-4-hydroxy-1-methyl-but-1-enyl]-n-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]formamide
  • n-[(z)-2-allyldisulfanyl-4-hydroxy-1-methylbut-1-enyl]-n-[(4-amino-2-methyl-5-pyrimidinyl)methyl]formamide
  • thiamin-allyl-disulfid
CAS Number(s)
  • 554-44-9
InChIKey WNCAVNGLACHSRZ-KAMYIIQDSA-N
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