5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one

C21H21BrN2O2S — CID 5051457

IUPAC5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCN1C(=O)C(=Cc2cc(Br)ccc2OCc2ccc(C)cc2)NC1=S
InChIInChI=1S/C21H21BrN2O2S/c1-3-10-24-20(25)18(23-21(24)27)12-16-11-17(22)8-9-19(16)26-13-15-6-4-14(2)5-7-15/h4-9,11-12H,3,10,13H2,1-2H3,(H,23,27)
InChIKeyYROIUGWQMYQTMK-UHFFFAOYSA-N
MW445.38 g/mol
LogP4.80
Rot. Bonds6

About 5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one

5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 5051457) has the molecular formula C21H21BrN2O2S and a molecular weight of 445.38 g/mol. Its IUPAC name is 5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
PubChem CID5051457
Molecular FormulaC21H21BrN2O2S
Molecular Weight445.38 g/mol
Exact Mass444.05
IUPAC Name5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCN1C(=O)C(=Cc2cc(Br)ccc2OCc2ccc(C)cc2)NC1=S
InChIInChI=1S/C21H21BrN2O2S/c1-3-10-24-20(25)18(23-21(24)27)12-16-11-17(22)8-9-19(16)26-13-15-6-4-14(2)5-7-15/h4-9,11-12H,3,10,13H2,1-2H3,(H,23,27)
InChIKeyYROIUGWQMYQTMK-UHFFFAOYSA-N
XLogP4.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_I(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1330841
(5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126247622
5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 5062595
(5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione
CID 126196840
5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 4657088
5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1285391
2-[4-bromo-2-[(E)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 2301043
(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126250762
(5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126014997
(5Z)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126089154
5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1331189
5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 1346393

Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one (CID 5051457) is 5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one is CCCN1C(=O)C(=Cc2cc(Br)ccc2OCc2ccc(C)cc2)NC1=S.
What is the InChIKey of 5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is YROIUGWQMYQTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2S/c1-3-10-24-20(25)18(23-21(24)27)12-16-11-17(22)8-9-19(16)26-13-15-6-4-14(2)5-7-15/h4-9,11-12H,3,10,13H2,1-2H3,(H,23,27).
What are the key properties of 5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 445.38 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 5051457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).