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

• ChemBase ID: 266562
• Molecular Formular: C9H7N3O2S
• Molecular Mass: 221.23578
• Monoisotopic Mass: 221.02589748
• SMILES: C1(=S)N(C(=O)CC(=O)N1)c1cnccc1
• Canonical SMILES: O=C1CC(=O)N(C(=S)N1)c1cccnc1
• InChI: InChI=1S/C9H7N3O2S/c13-7-4-8(14)12(9(15)11-7)6-2-1-3-10-5-6/h1-3,5H,4H2,(H,11,13,15)
• InChIKey: NYSWBRJPVVCZHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 1-(pyridin-3-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• Synonyms: 1-(pyridin-3-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione

Database IDs

• MDL Number: MFCD16040015
• PubChem SID: 164322472
• PubChem CID: 47002739

CALCULATED PROPERTIES

• Acid pKa: 3.5372126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4874419
• LogD (pH = 7.4): -2.777371
• Log P: -0.49823493
• Molar Refractivity: 56.4831 cm^3
• Polarizability: 21.943573 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -0.891

Product Information

• Purity: 95%