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Substance Name: 6-Thiocaffeine
RN: 13182-58-6
InChIKey: PYUDRFSIKNBDQS-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C8-H10-N4-O-S

Molecular Weight

  • 210.26
 
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Names and Synonyms

Name of Substance

  • 6-Thiocaffeine

Synonyms

  • 2H-Purin-2-one, 1,3,6,7-tetrahydro-1,3,7-trimethyl-6-thioxo-
  • 5-26-14-00153 (Beilstein Handbook Reference)
  • 6-Thiocaffeine
  • BRN 0205182
  • M & B 6227

Systematic Name

  • Caffeine, 6-thio-

Registry Numbers

CAS Registry Number

  • 13182-58-6

System Generated Number

  • 0013182586

Structure Descriptors

InChI

1S/C8H10N4OS/c1-10-4-9-6-5(10)7(14)12(3)8(13)11(6)2/h4H,1-3H3

InChIKey

PYUDRFSIKNBDQS-UHFFFAOYSA-N

Smiles

c12c(n(c(=O)n(c1=S)C)C)ncn2C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 960mg/kg (960mg/kg)   British Journal of Pharmacology and Chemotherapy. Vol. 17, Pg. 196, 1961.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.090 (none)   EST
Water Solubility 100 mg/L 35 EXP
Atmospheric OH Rate Constant 2.48E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.