5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one

C20H19BrN2O2S — CID 1291741

IUPAC5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccccc2OCc2ccc(Br)cc2)N(C)C1=S
InChIInChI=1S/C20H19BrN2O2S/c1-3-23-19(24)17(22(2)20(23)26)12-15-6-4-5-7-18(15)25-13-14-8-10-16(21)11-9-14/h4-12H,3,13H2,1-2H3
InChIKeyMIOACUVYFYXRPX-UHFFFAOYSA-N
MW431.36 g/mol
LogP4.45
Rot. Bonds5

About 5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one

5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 1291741) has the molecular formula C20H19BrN2O2S and a molecular weight of 431.36 g/mol. Its IUPAC name is 5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID1291741
Molecular FormulaC20H19BrN2O2S
Molecular Weight431.36 g/mol
Exact Mass430.04
IUPAC Name5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccccc2OCc2ccc(Br)cc2)N(C)C1=S
InChIInChI=1S/C20H19BrN2O2S/c1-3-23-19(24)17(22(2)20(23)26)12-15-6-4-5-7-18(15)25-13-14-8-10-16(21)11-9-14/h4-12H,3,13H2,1-2H3
InChIKeyMIOACUVYFYXRPX-UHFFFAOYSA-N
XLogP4.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(5Z)-3-ethyl-1-methyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126040644
(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126047371
methyl 2-[(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126216302
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 92952437
(5Z)-1-methyl-3-phenyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126036700
(5Z)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2280313
(5Z)-3-cyclohexyl-1-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126098435
(5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1003882
5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 898699
5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 2931746
(5Z)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126038257
(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126036646

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 1291741) is 5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)C(=Cc2ccccc2OCc2ccc(Br)cc2)N(C)C1=S.
What is the InChIKey of 5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is MIOACUVYFYXRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O2S/c1-3-23-19(24)17(22(2)20(23)26)12-15-6-4-5-7-18(15)25-13-14-8-10-16(21)11-9-14/h4-12H,3,13H2,1-2H3.
What are the key properties of 5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 431.36 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 1291741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).