chempirical

2-Thioxanthine

C5H4N4OSCAS 2487-40-3168.17 g/mol

Open in Covalent MOL file
OHNSHNHNN
PhenolThiol

Properties

Molecular formula
C5H4N4OS
Molar mass
168.17 g/mol
Exact mass
168.0106 Da
Melting point
above 360 °C
logP
0.35Crippen estimate
Polar surface area
74.7 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
0

Identifiers

CAS number
2487-40-3
SMILES
Oc1nc(S)nc2[nH]cnc12
InChIKey
XNHFAGRBSMMFKL-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N4OS/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)

Weigh it out

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

Names and synonyms

21 names · show all
  • 6H-Purin-6-one, 1,2,3,9-tetrahydro-2-thioxo-
  • Xanthine, 2-thio-
  • 6H-Purin-6-one, 1,2,3,7-tetrahydro-2-thioxo-
  • 1,2,3,9-Tetrahydro-2-thioxo-6H-purin-6-one
  • 6-Hydroxy-2-mercaptopurine
  • 2-Mercapto-6-hydroxypurine
  • 6-Hydroxypurine-2-thiol
  • 2-Thio-6-hydroxypurine
  • 2-Mercaptohypoxanthine
  • 2,3-Dihydro-2-thioxo-9H-purin-6(1H)-one
  • NSC 36822
  • NSC 680828
  • 2-Sulfanylidene-2,3,6,7-tetrahydro-1H-purin-6-one
  • 2-Thioxo-2,3-dihydro-1H-purin-6(7H)-one
  • 2-Sulfanyl-7H-purin-6-ol
  • 2-Thioxo-1,2,3,7-tetrahydro-6H-purin-6-one
  • 2-Mercapto-1,9-dihydro-purin-6-one
  • 2-Sulfanyl-1H-purin-6-ol
  • 2-Sulfanyl-6,7-dihydro-1H-purin-6-one
  • 2-Sulfanylidene-3,7-dihydropurin-6-one
  • 2-Sulfanyl-6,9-dihydro-1H-purin-6-one

Work with 2-Thioxanthine

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

3,9-Dihydro-1H-purine-2,6-dithione5437-25-263 % similar Xanthine69-89-663 % similar Hypoxanthine68-94-052 % similar 1,2,3,7,8,9-Hexahydro-2,8-dithioxo-6H-purin-6-one15986-32-051 % similar N2-Acetylguanine19962-37-949 % similar Guanine73-40-541 % similar 6-Mercaptopurine50-44-239 % similar Guanine hydrochloride635-39-238 % similar

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

Same formula

6-Thioxanthine2002-59-7 1,5,6,7-Tetrahydro-6-thioxo-4H-pyrazolo[3,4-D]pyrimidin-4-one24521-76-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook