(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C12H12N2O3S — CID 717415

IUPAC(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOC1=C(C=C(C=C1)/C=C/2\C(=O)NC(=S)N2)OC
InChIInChI=1S/C12H12N2O3S/c1-16-9-4-3-7(6-10(9)17-2)5-8-11(15)14-12(18)13-8/h3-6H,1-2H3,(H2,13,14,15,18)/b8-5+
InChIKeyXLMFHAOKBGYGPG-VMPITWQZSA-N
MW264.30 g/mol
LogP1.60
Rot. Bonds3

About (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 717415) has the molecular formula C12H12N2O3S and a molecular weight of 264.30 g/mol. Its IUPAC name is (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID717415
Molecular FormulaC12H12N2O3S
Molecular Weight264.30 g/mol
Exact Mass264.06
IUPAC Name(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOC1=C(C=C(C=C1)/C=C/2\C(=O)NC(=S)N2)OC
InChIInChI=1S/C12H12N2O3S/c1-16-9-4-3-7(6-10(9)17-2)5-8-11(15)14-12(18)13-8/h3-6H,1-2H3,(H2,13,14,15,18)/b8-5+
InChIKeyXLMFHAOKBGYGPG-VMPITWQZSA-N
XLogP1.60
TPSA91.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity384

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 717415) is (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is COC1=C(C=C(C=C1)/C=C/2\C(=O)NC(=S)N2)OC.
What is the InChIKey of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XLMFHAOKBGYGPG-VMPITWQZSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-16-9-4-3-7(6-10(9)17-2)5-8-11(15)14-12(18)13-8/h3-6H,1-2H3,(H2,13,14,15,18)/b8-5+.
What are the key properties of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 264.30 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 717415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).