5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C12H12N2O2S — CID 2788892

IUPAC5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(C=C2NC(=S)NC2=O)cc1
InChIInChI=1S/C12H12N2O2S/c1-2-16-9-5-3-8(4-6-9)7-10-11(15)14-12(17)13-10/h3-7H,2H2,1H3,(H2,13,14,15,17)
InChIKeyRITUOSPVHZGHDM-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.43
Rot. Bonds3

About 5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2788892) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID2788892
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(C=C2NC(=S)NC2=O)cc1
InChIInChI=1S/C12H12N2O2S/c1-2-16-9-5-3-8(4-6-9)7-10-11(15)14-12(17)13-10/h3-7H,2H2,1H3,(H2,13,14,15,17)
InChIKeyRITUOSPVHZGHDM-UHFFFAOYSA-N
XLogP1.43
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.43
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 2788892) is 5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(C=C2NC(=S)NC2=O)cc1.
What is the InChIKey of 5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is RITUOSPVHZGHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-2-16-9-5-3-8(4-6-9)7-10-11(15)14-12(17)13-10/h3-7H,2H2,1H3,(H2,13,14,15,17).
What are the key properties of 5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 248.31 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2788892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).