5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

Names

[ CAS No. ]:
7651-40-3

[ Name ]:
5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

[Synonym ]:
RAC THIOHEXITAL
Thiohexital

Chemical & Physical Properties

[ Density]:
1.2g/cm3

[ Molecular Formula ]:
C13H16N2O2S

[ Molecular Weight ]:
264.34300

[ Exact Mass ]:
264.09300

[ PSA ]:
90.29000

[ LogP ]:
1.78690

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
CQ0411000
CHEMICAL NAME :
Barbituric acid, 5-allyl-5-(1-methyl-2-pentynyl)-2-thio-, (+-)-
CAS REGISTRY NUMBER :
7651-40-3
LAST UPDATED :
198208
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C13-H16-N2-O2-S
MOLECULAR WEIGHT :
264.37
WISWESSER LINE NOTATION :
T6VMYMV FHJ CUS FY1&1UU3 F2U1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
32 mg/kg
TOXIC EFFECTS :
Behavioral - altered sleep time (including change in righting reflex) Behavioral - excitement
REFERENCE :
JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 24,1241,1981
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
64 mg/kg
TOXIC EFFECTS :
Behavioral - altered sleep time (including change in righting reflex) Behavioral - excitement
REFERENCE :
JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 24,1241,1981
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
54 mg/kg
TOXIC EFFECTS :
Behavioral - altered sleep time (including change in righting reflex) Behavioral - excitement
REFERENCE :
JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 24,1241,1981

Related Compounds

  • 4-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-(3,4-dimethylphenyl)pyrrolidin-2-one
  • 6-(methylsulfonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
  • 2-(4-Ethoxyphenyl)-1-(2-((phenylsulfonyl)methyl)pyrrolidin-1-yl)ethanone
  • 1-((2-Methoxyphenyl)sulfonyl)-2-((phenylsulfonyl)methyl)pyrrolidine
  • Methyl 3-((4-oxospiro[chroman-2,3'-pyrrolidin]-1'-yl)sulfonyl)thiophene-2-carboxylate
  • 3-(tert-butylthio)-N,N-dimethylpyrrolidine-1-sulfonamide
  • (3-(Tert-butylsulfonyl)pyrrolidin-1-yl)(naphthalen-2-yl)methanone
  • 3-(Tert-butylsulfonyl)-1-((2,4-dichloro-5-methylphenyl)sulfonyl)pyrrolidine
  • 1-(3-((4-Chlorophenyl)sulfonyl)pyrrolidin-1-yl)-3-(4-(trifluoromethyl)phenyl)propan-1-one
  • (3-((4-chlorophenyl)sulfonyl)pyrrolidin-1-yl)(2-phenyl-2H-1,2,3-triazol-4-yl)methanone
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