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

• ChemBase ID: 178548
• Molecular Formular: C11H18N2O2S
• Molecular Mass: 242.33782
• Monoisotopic Mass: 242.10889883
• SMILES: C1(C(=O)NC(=S)NC1=O)(C(CCC)C)CC
• Canonical SMILES: CCCC(C1(CC)C(=O)NC(=S)NC1=O)C
• InChI: InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
• InChIKey: IUJDSEJGGMCXSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(^2H₅)ethyl-5-(pentan-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 5-(^2H₅)ethyl-5-(pentan-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• Synonyms: 5-(Ethyl-d5)dihydro-5-(1-methylbutyl)-2-thioxo-4,6(1H,5H)-pyrimidinedione; 5-(Ethyl-d5)-5-(1-methylbutyl)-2-thiobarbituric acid; Intraval-d5; Penthiobarbital-d5; Pentothiobarbital-d5; Thiomebumal-d5; Thionembutal-d5; Thiopental-d5

Database IDs

• PubChem SID: 164234458
• PubChem CID: 46783062

CALCULATED PROPERTIES

• Acid pKa: 7.2006354
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7746518
• LogD (pH = 7.4): 2.3787088
• Log P: 2.7831209
• Molar Refractivity: 65.9938 cm^3
• Polarizability: 26.123716 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; DMSO; Methanol
• Apperance: White Solid
• Melting Point: 154-156°C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - T344802

A tionated derivative of Barbituric acid. Controlled substance (depressant). Anesthetic.

REFERENCES

• Christensen, L., et al.: Toxicol. Appl. Pharmacol., 26, 495 (1973)
• McLeish, M. J., Anal. Profiles Drug Subs. Excip., 21, 535 (1973)