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Substance Name: 2,4-Diazaspiro(5.5)undecane-1,5-dione, 3-thioxo-
RN: 52-45-9
InChIKey: XIOUPQUYEUYPAW-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C9-H12-N2-O2-S

Molecular Weight

  • 212.272
 
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Names and Synonyms

Synonyms

  • 3-Thioxo-2,4-diazaspiro(5.5)undecane-1,5-dione
  • 5-24-09-00222 (Beilstein Handbook Reference)
  • BRN 0195140
  • Spiro(cyclohexane-2-thiobarbituric) acid

Systematic Name

  • 2,4-Diazaspiro(5.5)undecane-1,5-dione, 3-thioxo-

Registry Numbers

CAS Registry Number

  • 52-45-9

System Generated Number

  • 0000052459

Structure Descriptors

InChI

1S/C9H12N2O2S/c12-6-9(4-2-1-3-5-9)7(13)11-8(14)10-6/h1-5H2,(H2,10,11,12,13,14)

InChIKey

XIOUPQUYEUYPAW-UHFFFAOYSA-N

Smiles

C12(C(NC(=S)NC1=O)=O)CCCCC2

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 600mg/kg (600mg/kg)   Journal of Medicinal Chemistry. Vol. 7, Pg. 695, 1964.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.78 (none)   EXP
Water Solubility 1140 mg/L 25 EST
Vapor Pressure 3.99E-10 mm Hg 25 EST
Henry's Law Constant 1.59E-09 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.42E-11 cm3/molecule-sec 25 EST

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