chempirical

6-Aza-2-thiothymine

C4H5N3OSCAS 615-76-9143.16 g/mol

Open in Covalent MOL file
NNSHNHO
PhenolThiol

Properties

Molecular formula
C4H5N3OS
Molar mass
143.16 g/mol
Exact mass
143.0153 Da
Melting point
218–219 °C
logP
0.17Crippen estimate
Polar surface area
58.9 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
0

Identifiers

CAS number
615-76-9
SMILES
Cc1nnc(S)nc1O
InChIKey
NKOPQOSBROLOFP-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3OS/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names
  • 1,2,4-Triazin-5(2H)-one, 3,4-dihydro-6-methyl-3-thioxo-
  • As-Triazine-3,5(2H,4H)-dione, 6-methyl-3-thio-
  • As-Triazin-5-ol, 3-mercapto-6-methyl-
  • 3,4-Dihydro-6-methyl-3-thioxo-1,2,4-triazin-5(2H)-one
  • 5-Methyl-2-thio-6-azauracil
  • 2-Thio-6-azathymine
  • 3-Mercapto-5-hydroxy-6-methyl-1,2,4-triazine
  • NSC 102906
  • NSC 1609
  • NSC 38618
  • 3-Mercapto-6-methyl-1,2,4-triazin-5-ol
  • 3-Mercapto-6-methyl-1,2,4-triazin-5(4H)-one

Work with 6-Aza-2-thiothymine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

6-Azathymine932-53-656 % similar 2-Thiothymine636-26-044 % similar 4,5-Diamino-6-hydroxy-2-mercaptopyrimidine1004-76-836 % similar 5,6-Dimethyluracil26305-13-534 % similar 2-Mercapto-4(3H)-quinazolinone13906-09-734 % similar 1,2,3,7,8,9-Hexahydro-2,8-dithioxo-6H-purin-6-one15986-32-033 % similar 2-Thioxanthine2487-40-332 % similar Methylthiouracil56-04-232 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

6-Amino-2-thiouracil1004-40-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook