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Substance Name: Thiobutabarbital
RN: 2095-57-0
UNII: 2N0251U7JH
InChIKey: IDELNEDBPWKHGK-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C10-H16-N2-O2-S

Molecular Weight

  • 228.3144
 
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Names and Synonyms

Name of Substance

  • Thiobutabarbital

Synonyms

  • 4,6(1H,5H)-Pyrimidinedione, 5-ethyldihydro-5-(1-methylpropyl)-2-thioxo-
  • 5-24-09-00164 (Beilstein Handbook Reference)
  • 5-sec-Butyl-5-ethyl-2-thiobarbituric acid
  • BRN 0199128
  • EINECS 218-260-0
  • NSC 27685
  • NSC 32372
  • Thiobutabarbital
  • UNII-2N0251U7JH

Systematic Names

  • 4,6(1H,5H)-Pyrimidinedione, 5-ethyldihydro-5-(1-methylpropyl)-2-thioxo- (9CI)
  • 5-(sec-Butyl)-5-ethyldihydro-2-thioxopyrimidine-4,6(1H,5H)-dione
  • Barbituric acid, 5-sec-butyl-5-ethyl-2-thio-

Registry Numbers

CAS Registry Number

  • 2095-57-0

FDA UNII

  • 2N0251U7JH

Related Registry Number

  • 947-08-0 (mono-hydrochloride salt)

System Generated Number

  • 0002095570

Structure Descriptors

InChI

1S/C10H16N2O2S/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)

InChIKey

IDELNEDBPWKHGK-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 103mg/kg (103mg/kg) BEHAVIORAL: ANTIPSYCHOTIC Archives Internationales de Pharmacodynamie et de Therapie. Vol. 132, Pg. 164, 1961.
rabbit LDLo intravenous > 50mg/kg (50mg/kg)   Journal of the American Chemical Society. Vol. 57, Pg. 1961, 1935.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 169 deg C   EXP
log P (octanol-water) 2.380 (none)   EST
Atmospheric OH Rate Constant 2.56E-11 cm3/molecule-sec 25 EST

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