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Substance Name: Bucetin, caffeine, dibenzoylthiamine, ethenzamide drug combination
RN: 8067-11-6
InChIKey: JNDDXAUSKFKLLR-DFHCBJLBSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C26-H26-N4-O4-S.C12-H17-N-O3.C9-H11-N-O2.C8-H10-N4-O2

Molecular Weight

  • 1073.24
 
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Names and Synonyms

Name of Substance

  • Bucetin, caffeine, dibenzoylthiamine, ethenzamide drug combination

Synonyms

  • Butylon
  • Caffeine - bucetin - dibenzoylthiamine - ethenzamide

Systematic Name

  • Benzenecarbothioic acid, S-(2-(((4-amino-2-methyl-5-pyrimidinyl)methyl)formylamino)-1-(2-(benzoyloxy)ethyl)-1-propenyl) ester, mixt. with 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione, 2-ethoxybenzamide and N-(4-ethoxyphenyl)-3-hydroxybutanamide

Registry Numbers

CAS Registry Number

  • 8067-11-6

System Generated Number

  • 0008067116

Molecular Formulas

Molecular Formula

  • C26-H26-N4-O4-S.C12-H17-N-O3.C9-H11-N-O2.C8-H10-N4-O2

Molecular Formula Fragments

  • C12-H17-N-O3
  • C26-H26-N4-O4-S
  • C8-H10-N4-O2
  • C9-H11-N-O2
  • COMPONENT

Structure Descriptors

InChI

1S/C26H26N4O4S.C12H17NO3.C9H11NO2.C8H10N4O2/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20;1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14;1-2-12-8-6-4-3-5-7(8)9(10)11;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29);4-7,9,14H,3,8H2,1-2H3,(H,13,15);3-6H,2H2,1H3,(H2,10,11);4H,1-3H3/b23-18-;;;

InChIKey

JNDDXAUSKFKLLR-DFHCBJLBSA-N

Smiles

c1(ccccc1)C(=O)SC(=C(/C)N(C=O)Cc1c(nc(nc1)C)N)\CCOC(c1ccccc1)=O.n1(cnc2n(c(n(c(c12)=O)C)=O)C)C.C(c1c(cccc1)OCC)(=O)N.C(C[C@@H](C)O)(=O)Nc1ccc(cc1)OCC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 805mg/kg (805mg/kg)   Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 62, Pg. 123, 1966.