5-(2H5)ethyl-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 176564
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: C1(C(=O)NC(=S)NC1=O)(CC)c1ccccc1
• Canonical SMILES: CCC1(C(=O)NC(=S)NC1=O)c1ccccc1
• InChI: InChI=1S/C12H12N2O2S/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
• InChIKey: GHHFRPRCYQNNDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(^2H₅)ethyl-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 5-(^2H₅)ethyl-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• Synonyms: 5-(Ethyl-d5)dihydro-5-phenyl-2-thioxo-4,6(1H,5H)-pyrimidinedione; 5-(Ethyl-d5)-5-phenyl-2-thio-barbituric acid; 2-Thiophenobarbital-d5; 5-(Ethyl-d5)-5-phenylthiobarbituric acid; NSC 120809-d5; 5-Phenyl-5-ethyl-2-thiobarbituric Acid-d5

Database IDs

• CAS Number: 73738-04-2
• PubChem SID: 164232474
• PubChem CID: 12543427

CALCULATED PROPERTIES

• Acid pKa: 7.154452
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2867908
• LogD (pH = 7.4): 1.8637506
• Log P: 2.2961998
• Molar Refractivity: 67.7372 cm^3
• Polarizability: 26.502806 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P321342

Phenobarbital derivative.

REFERENCES

• Foltz, R.L., et al.: Biochem. Med., 6, 294 (1972)