5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C23H26N2O3S — CID 2907307

IUPAC5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCC(C)c1ccc(OCCCOc2ccccc2C=C2NC(=S)NC2=O)cc1
InChIInChI=1S/C23H26N2O3S/c1-3-16(2)17-9-11-19(12-10-17)27-13-6-14-28-21-8-5-4-7-18(21)15-20-22(26)25-23(29)24-20/h4-5,7-12,15-16H,3,6,13-14H2,1-2H3,(H2,24,25,26,29)
InChIKeyUWWSVYABOWTPBE-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.39
Rot. Bonds9

About 5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2907307) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID2907307
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCC(C)c1ccc(OCCCOc2ccccc2C=C2NC(=S)NC2=O)cc1
InChIInChI=1S/C23H26N2O3S/c1-3-16(2)17-9-11-19(12-10-17)27-13-6-14-28-21-8-5-4-7-18(21)15-20-22(26)25-23(29)24-20/h4-5,7-12,15-16H,3,6,13-14H2,1-2H3,(H2,24,25,26,29)
InChIKeyUWWSVYABOWTPBE-UHFFFAOYSA-N
XLogP4.39
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[2-[2-[2-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 99902487
(5E)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 696463
2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]benzaldehyde
CID 2231461
5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906912
5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2267465
2-[2-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 3617867
[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea
CID 3572601
(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5290400
(5Z)-5-[[3-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2230589
methyl 4-[[2-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate
CID 3407944
5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2788892
(5E)-5-[[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277541

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 2907307) is 5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCC(C)c1ccc(OCCCOc2ccccc2C=C2NC(=S)NC2=O)cc1.
What is the InChIKey of 5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is UWWSVYABOWTPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-3-16(2)17-9-11-19(12-10-17)27-13-6-14-28-21-8-5-4-7-18(21)15-20-22(26)25-23(29)24-20/h4-5,7-12,15-16H,3,6,13-14H2,1-2H3,(H2,24,25,26,29).
What are the key properties of 5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 410.54 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2907307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).