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Substance Name: Thiobarbital
RN: 77-32-7
UNII: H4FNF051KS
InChIKey: QGVNJRROSLYGKF-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C8-H12-N2-O2-S

Molecular Weight

  • 200.2608
 
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Names and Synonyms

Name of Substance

  • Thiobarbital

Synonyms

  • 2-Thiobarbital
  • Certodorm
  • Diethylthiobarbituric acid
  • EINECS 201-020-4
  • GO 1066
  • Ibition
  • NSC 408124
  • Sedothyron
  • Thiobaral
  • Thiobarbital
  • Thiobarbitone
  • Thiothyr
  • Thyreosedine
  • UNII-H4FNF051KS

Systematic Names

  • 4,6(1H,5H)-Pyrimidinedione, 5,5-diethyldihydro-2-thioxo- (9CI)
  • 5,5-Diethyl-2-thiobarbituric acid
  • Barbituric acid, 5,5-diethyl-2-thio-

Registry Numbers

CAS Registry Number

  • 77-32-7

FDA UNII

  • H4FNF051KS

System Generated Number

  • 0000077327

Structure Descriptors

InChI

1S/C8H12N2O2S/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)

InChIKey

QGVNJRROSLYGKF-UHFFFAOYSA-N

Smiles

C1(C(NC(=S)NC1=O)=O)(CC)CC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LDLo intravenous > 200mg/kg (200mg/kg)   Journal of the American Chemical Society. Vol. 57, Pg. 1961, 1935.
rat LDLo intraperitoneal 175mg/kg (175mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 97, Pg. 478, 1949.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 180 deg C   EXP
log P (octanol-water) 1.5 (none)   EXP
Water Solubility 2280 mg/L 25 EST
Vapor Pressure 1.54E-09 mm Hg 25 EST
Henry's Law Constant 2.71E-09 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.86E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.