3-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C20H19BrN2O3S — CID 2904452

IUPAC3-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(C=C2NC(=S)N(c3ccc(Br)cc3)C2=O)c(OCC)c1
InChIInChI=1S/C20H19BrN2O3S/c1-3-25-16-10-5-13(18(12-16)26-4-2)11-17-19(24)23(20(27)22-17)15-8-6-14(21)7-9-15/h5-12H,3-4H2,1-2H3,(H,22,27)
InChIKeyFNFOSGGTKDXURE-UHFFFAOYSA-N
MW447.35 g/mol
LogP4.51
Rot. Bonds6

About 3-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

3-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2904452) has the molecular formula C20H19BrN2O3S and a molecular weight of 447.35 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID2904452
Molecular FormulaC20H19BrN2O3S
Molecular Weight447.35 g/mol
Exact Mass446.03
IUPAC Name3-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(C=C2NC(=S)N(c3ccc(Br)cc3)C2=O)c(OCC)c1
InChIInChI=1S/C20H19BrN2O3S/c1-3-25-16-10-5-13(18(12-16)26-4-2)11-17-19(24)23(20(27)22-17)15-8-6-14(21)7-9-15/h5-12H,3-4H2,1-2H3,(H,22,27)
InChIKeyFNFOSGGTKDXURE-UHFFFAOYSA-N
XLogP4.51
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2904255
1-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1344276
5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 1020242
(5Z)-5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 1020243
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 1489885
(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 19545860
5-[(2,4-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 3478308
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5294448
(5Z)-3-(4-bromophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6434268
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 46246826
(5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 126144339
5-[(3,4-dichlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5112343

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 2904452) is 3-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(C=C2NC(=S)N(c3ccc(Br)cc3)C2=O)c(OCC)c1.
What is the InChIKey of 3-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is FNFOSGGTKDXURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3S/c1-3-25-16-10-5-13(18(12-16)26-4-2)11-17-19(24)23(20(27)22-17)15-8-6-14(21)7-9-15/h5-12H,3-4H2,1-2H3,(H,22,27).
What are the key properties of 3-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
3-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 447.35 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2904452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).