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Substance Name: Theobromine, 8-(octylthio)-
RN: 74039-57-9
InChIKey: SAPOKSCJFHTFLH-UHFFFAOYSA-N

Molecular Formula

  • C15-H24-N4-O2-S

Molecular Weight

  • 324.447
 
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Names and Synonyms

Synonyms

  • 8-(Octylthio)theobromine
  • NSC 81498
  • Theobromine, 8-(octylthio)-

Systematic Names

  • 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-8-(octylthio)- (9CI)
  • Theobromine, 8-(octylthio)-

Registry Numbers

CAS Registry Number

  • 74039-57-9

System Generated Number

  • 0074039579

Structure Descriptors

InChI

1S/C15H24N4O2S/c1-4-5-6-7-8-9-10-22-15-16-12-11(18(15)2)13(20)17-14(21)19(12)3/h4-10H2,1-3H3,(H,17,20,21)

InChIKey

SAPOKSCJFHTFLH-UHFFFAOYSA-N

Smiles

c12nc(SCCCCCCCC)n(c1c(=O)[nH]c(n2C)=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02448,