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

• ChemBase ID: 137671
• Molecular Formular: C12H20N2O2S
• Molecular Mass: 256.3644
• Monoisotopic Mass: 256.12454889
• SMILES: CCCCN1C(=O)CC(=O)N(C1=S)CCCC
• Canonical SMILES: CCCCN1C(=O)CC(=O)N(C1=S)CCCC
• InChI: InChI=1S/C12H20N2O2S/c1-3-5-7-13-10(15)9-11(16)14(12(13)17)8-6-4-2/h3-9H2,1-2H3
• InChIKey: JNFBSDIDVPDZHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibutyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 1,3-dibutyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• Synonyms: 1,3-Dibutyl-2-thiobarbituric acid; 1,3-Di-n-butyl-2-thiobarbituric acid; 1,3-二丁基-2-硫代巴比妥酸; 1,3-二-正-丁基-2-硫代巴比妥酸

Database IDs

• CAS Number: 54443-89-9
• MDL Number: MFCD00674068
• PubChem SID: 162231933
• PubChem CID: 108592

CALCULATED PROPERTIES

• Acid pKa: 4.187299
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3864355
• LogD (pH = 7.4): -0.18342982
• Log P: 2.7139766
• Molar Refractivity: 71.5063 cm^3
• Polarizability: 27.96407 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-63 °C(lit.); 61-63°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C12H20N2O2S