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Substance Name: Thialbarbital [INN:BAN:DCF]
RN: 467-36-7
UNII: ENV72C33QD
InChIKey: PXLVRFQEBVNJOH-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C13-H16-N2-O2-S

Molecular Weight

  • 264.347
 
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Names and Synonyms

Name of Substance

  • Thialbarbital
  • Thialbarbital [INN:BAN:DCF]

Synonyms

  • 5-Allyl-5-(2-cyclohexen-1-yl)-2-thiobarbituric acid
  • 5-delta(sup 2:3)-Cyclohexenyl-5-allyl-2-thiobarbituric acid
  • EINECS 207-390-3
  • Kemithal
  • Thialbarbital
  • Thialbarbitalum
  • Thialbarbitalum [INN-Latin]
  • Thialbarbitone
  • Thialpenton
  • Thiohexallymalum
  • Tialbarbital
  • Tialbarbital [INN-Spanish]
  • Tialbarbitale
  • Tialbarbitale [DCIT]
  • UNII-ENV72C33QD

Systematic Names

  • 4,6(1H,5H)-Pyrimidinedione, 5-(2-cyclohexen-1-yl)dihydro-5-(2-propenyl)-2-thioxo- (9CI)
  • 5-Allyl-5-(2-cyclohexen-1-yl)-2-thiobarbituric acid
  • Barbituric acid, 5-allyl-5-(2-cyclohexen-1-yl)-2-thio-
  • Thialbarbital

Registry Numbers

CAS Registry Number

  • 467-36-7

FDA UNII

  • ENV72C33QD

System Generated Number

  • 0000467367

Structure Descriptors

InChI

1S/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18)

InChIKey

PXLVRFQEBVNJOH-UHFFFAOYSA-N

Smiles

C1([C@@H]2CCCC=C2)(C(NC(=S)NC1=O)=O)CC=C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 384mg/kg (384mg/kg)   British Journal of Pharmacology and Chemotherapy. Vol. 1, Pg. 215, 1946.
mouse LD50 intravenous 390mg/kg (390mg/kg)   British Journal of Pharmacology and Chemotherapy. Vol. 1, Pg. 215, 1946.
mouse LD50 oral 370mg/kg (370mg/kg)   British Journal of Pharmacology and Chemotherapy. Vol. 1, Pg. 215, 1946.
mouse LD50 subcutaneous 240mg/kg (240mg/kg)   Farmaco. Scienza e Tecnica. Vol. 3, Pg. 269, 1948.
rat LD50 intravenous 175mg/kg (175mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) Archives Internationales de Pharmacodynamie et de Therapie. Vol. 106, Pg. 437, 1956.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 149 deg C   EXP
log P (octanol-water) 3.390 (none)   EST
Atmospheric OH Rate Constant 1.11E-10 cm3/molecule-sec 25 EST

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