Free Chemical Databases
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[Synonyms]
[Structure]
[ Properties Computed from Structure]
Molecular Weight 292.31038 [g/mol] Molecular Formula C13H12N2O4S XLogP 0.9 H-Bond Donor 1 H-Bond Acceptor 4 Rotatable Bond Count 3 Tautomer Count 5 Exact Mass 292.051778 MonoIsotopic Mass 292.051778 Topological Polar Surface Area 77 Heavy Atom Count 20 Formal Charge 0 Complexity 475 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 1 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanyl-1H-pyrimidine-4,6-dione
Canonical SMILES: COC1=CC=CC(=C1OC)C=C2C(=O)NC(=NC2=O)S
InChI: InChI=1/C13H12N2O4S/c1-18-9-5-3-4-7(10(9)19-2)6-8-11(16)14-13(20)15-12
(8)17/h3-6H,1-2H3,(H2,14,15,16,17,20)/f/h14,20H
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