1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 146122
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: CCN1C(=O)CC(=O)N(C1=S)CC
• Canonical SMILES: CCN1C(=O)CC(=O)N(C1=S)CC
• InChI: InChI=1S/C8H12N2O2S/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h3-5H2,1-2H3
• InChIKey: SHBTUGJAKBRBBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• Synonyms: 1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione; 1,3-Diethyl-2-thiobarbituric acid; 1,3-二乙基-2-硫代巴比妥酸

Database IDs

• CAS Number: 5217-47-0
• EC Number: 226-010-7
• MDL Number: MFCD00006676
• PubChem SID: 162240321; 24849962
• PubChem CID: 78890

CALCULATED PROPERTIES

• Acid pKa: 4.189058
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5460933
• LogD (pH = 7.4): -2.116762
• Log P: 0.7797945
• Molar Refractivity: 53.2563 cm^3
• Polarizability: 20.614256 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 112°C; 109-112 °C(lit.)
• Hydrophobicity(logP): 0.641

Safety Information

• German water hazard class: 3
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Purity: 95%; 99%
• Empirical Formula (Hill Notation): C8H12N2O2S

DETAILS

Sigma Aldrich - 161950

Packaging
50 g in poly bottle