6-Aza-2-Thiothymine

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Properties Simple | Detailed

Formula C4H5N3OS
IUPAC Name 6-methyl-3-thioxo-2h-1,2,4-triazin-5-one
Molecular Mass 143.167 g·mol−1
Heat of Formation 16.6 ± 16.7 kJ·mol−1
Dipole Moment 2.92 ± 1.08 D
Volume 154.47 Å 3
Surface Area 161.3 Å 2
HOMO Energy -9.18 ± 0.55 eV
LUMO Energy 1.63 ± eV
Point Group Symmetry Cs
Synonyms
  • 1,2,4-triazin-5(2h)-one, 3,4-dihydro-6-methyl-3-thioxo- (9ci)
  • 3-mercapto-6-methyl-1,2,4-triazin-5(2h)-one
  • 3-mercapto-6-methyl-as-triazin-5-ol
  • 6-azathiothymine
  • 6-methyl-3-thio-as-triazine-3,5(2h,4h)-dione
  • 6-methyl-3-thioxo-2h-1,2,4-triazin-5-one
  • as-triazin-5-ol, 3-mercapto-6-methyl-
  • as-triazine-3,5(2h,4h)-dione, 6-methyl-3-thio- (8ci)
  • ec-000.1632
  • sdccgmls-0065562.p001
  • zero/005045
CAS Number(s)
  • 7338-83-2
  • 615-76-9
InChIKey NKOPQOSBROLOFP-UHFFFAOYSA-N
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