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Substance Name: Theobromine, 8-(butylthio)-
RN: 74039-56-8
InChIKey: BBNSRDNKKYPSNA-UHFFFAOYSA-N

Molecular Formula

  • C11-H16-N4-O2-S

Molecular Weight

  • 268.339
 
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Names and Synonyms

Synonyms

  • 8-(Butylthio)theobromine
  • NSC 81492
  • Theobromine, 8-(butylthio)-

Systematic Names

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

Registry Numbers

CAS Registry Number

  • 74039-56-8

System Generated Number

  • 0074039568

Structure Descriptors

InChI

1S/C11H16N4O2S/c1-4-5-6-18-11-12-8-7(14(11)2)9(16)13-10(17)15(8)3/h4-6H2,1-3H3,(H,13,16,17)

InChIKey

BBNSRDNKKYPSNA-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02447,