1-(2,6-diethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 248496
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: N1(C(=S)NC(=O)CC1=O)c1c(cccc1CC)CC
• Canonical SMILES: CCc1cccc(c1N1C(=O)CC(=O)NC1=S)CC
• InChI: InChI=1S/C14H16N2O2S/c1-3-9-6-5-7-10(4-2)13(9)16-12(18)8-11(17)15-14(16)19/h5-7H,3-4,8H2,1-2H3,(H,15,17,19)
• InChIKey: XSUMZHIBQKJRJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-diethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 1-(2,6-diethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• Synonyms: 1-(2,6-diethylphenyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

Database IDs

• MDL Number: MFCD06660536
• PubChem SID: 164304406
• PubChem CID: 4962108

CALCULATED PROPERTIES

• Acid pKa: 3.6643074
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5937848
• LogD (pH = 7.4): 0.3379718
• Log P: 3.4164412
• Molar Refractivity: 77.9244 cm^3
• Polarizability: 30.024338 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.662

Product Information

• Purity: 95%