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Substance Name: Theobromine, 8-((2-aminoethyl)thio)-
RN: 115050-23-2
InChIKey: ZSNGFDPZLVDCNL-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C9-H13-N5-O2-S

Molecular Weight

  • 255.3007
 
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Names and Synonyms

Synonyms

  • 4-26-00-02733 (Beilstein Handbook Reference)
  • 8-((2-Aminoethyl)thio)theobromine
  • BRN 0281154

Systematic Name

  • Theobromine, 8-((2-aminoethyl)thio)-

Registry Numbers

CAS Registry Number

  • 115050-23-2

System Generated Number

  • 0115050232

Structure Descriptors

InChI

1S/C9H13N5O2S/c1-13-5-6(11-9(13)17-4-3-10)14(2)8(16)12-7(5)15/h3-4,10H2,1-2H3,(H,12,15,16)

InChIKey

ZSNGFDPZLVDCNL-UHFFFAOYSA-N

Smiles

Cn1c2c(=O)[nH]c(=O)n(c2nc1SCCN)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 693mg/kg (693mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Farmakologiya i Toksikologiya Vol. 23, Pg. 118, 1960.