5-Allyl-5-[(2S)-3-Hexyn-2-Yl]-2-Thioxodihydro-4,6(1H,5H)-Pyrimidinedione

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Properties Simple | Detailed

Formula C13H16N2O2S
IUPAC Name 5-allyl-5-[(1s)-1-methylpent-2-ynyl]-2-thioxo-hexahydropyrimidine-4,6-dione
Molecular Mass 264.343 g·mol−1
Heat of Formation -79.5 ± 16.7 kJ·mol−1
Dipole Moment 3.82 ± 1.08 D
Volume 325.49 Å 3
Surface Area 283.63 Å 2
HOMO Energy -9.13 ± 0.55 eV
LUMO Energy -1.30 ± eV
Point Group Symmetry C1
Synonyms
  • (s)-(+)-5-allyl-5-(1-methyl-2-pentynyl)-2-thiobarbituric acid
  • 5-allyl-5-[(1s)-1-methylpent-2-ynyl]-2-thioxo-hexahydropyrimidine-4,6-dione
  • 5-allyl-5-[(1s)-1-methylpent-2-ynyl]-2-thioxo-hexahydropyrimidine-4,6-quinone
  • 5-allyl-5-[(1s)-1-methylpent-2-ynyl]-2-thioxohexahydropyrimidine-4,6-dione
  • barbituric acid, 5-allyl-5-(1-methyl-2-pentynyl)-2-thio-, (s)-(+)-
  • s(+)-thiohexital
CAS Number(s)
  • 78800-09-6
InChIKey ZGYJMOZAMSVQBT-VIFPVBQESA-N
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