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5-[(5-bromo-2,,4-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanyliden

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摘 要: 5-[(5-bromo-2,,4-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-,one,Canonical SMILES: CN1C(=O)C(=CC2=CC(=C(C=C2OC)OC)Br)NC1=S,InChI: InChI=1/C13H13BrN2O3S/c1-16-12(17)9(15-13(16)20)5-7-4-8(14)11(19-3)6-10,(7)18-2/h4-6H,1-3H3,(H
[Synonyms]

[Structure]
 5-[(5-bromo-2,,4-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanyliden

[ Properties Computed from Structure]
Molecular Weight357.22292 [g/mol]
Molecular FormulaC13H13BrN2O3S
XLogP2.1
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count3
Tautomer Count2
Exact Mass355.983026
MonoIsotopic Mass355.983026
Topological Polar Surface Area50.8
Heavy Atom Count20
Formal Charge0
Complexity443
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 5-[(5-bromo-2,
4-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-
one
Canonical SMILES: CN1C(=O)C(=CC2=CC(=C(C=C2OC)OC)Br)NC1=S
InChI: InChI=1/C13H13BrN2O3S/c1-16-12(17)9(15-13(16)20)5-7-4-8(14)11(19-3)6-10
(7)18-2/h4-6H,1-3H3,(H,15,20)/f/h15H

 
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