4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde

C11H8N2O2S — CID 744527

IUPAC4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde
SMILESO=Cc1ccc(/C=C2/NC(=S)NC2=O)cc1
InChIInChI=1S/C11H8N2O2S/c14-6-8-3-1-7(2-4-8)5-9-10(15)13-11(16)12-9/h1-6H,(H2,12,13,15,16)/b9-5+
InChIKeyHNODPNOYBRLDLH-WEVVVXLNSA-N
MW232.26 g/mol
LogP0.84
Rot. Bonds2

About 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde

4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde (PubChem CID 744527) has the molecular formula C11H8N2O2S and a molecular weight of 232.26 g/mol. Its IUPAC name is 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde.

Molecular Properties

Compound Name4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde
PubChem CID744527
Molecular FormulaC11H8N2O2S
Molecular Weight232.26 g/mol
Exact Mass232.03
IUPAC Name4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde
SMILESO=Cc1ccc(/C=C2/NC(=S)NC2=O)cc1
InChIInChI=1S/C11H8N2O2S/c14-6-8-3-1-7(2-4-8)5-9-10(15)13-11(16)12-9/h1-6H,(H2,12,13,15,16)/b9-5+
InChIKeyHNODPNOYBRLDLH-WEVVVXLNSA-N
XLogP0.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde
CID 2246952
(5E)-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 676676
(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2059155
5-[(4-tert-butylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2878518
5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2829176
5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2788892
2-sulfanylidene-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]imidazolidin-4-one;hydrate
CID 53396662
(5Z)-5-(furan-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 102387545
(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 46498485
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 717415
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 745585
5-[(3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3001895

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde?
The IUPAC name of 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde (CID 744527) is 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde.
What is the SMILES notation for 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde?
The canonical SMILES for 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde is O=Cc1ccc(/C=C2/NC(=S)NC2=O)cc1.
What is the InChIKey of 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde?
The InChIKey is HNODPNOYBRLDLH-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H8N2O2S/c14-6-8-3-1-7(2-4-8)5-9-10(15)13-11(16)12-9/h1-6H,(H2,12,13,15,16)/b9-5+.
What are the key properties of 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde?
4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde has a molecular weight of 232.26 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde is sourced from PubChem (CID 744527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).