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

C12H12N2O3S — CID 2853863

IUPAC5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(C=C2NC(=S)NC2=O)cc(OC)c1
InChIInChI=1S/C12H12N2O3S/c1-16-8-3-7(4-9(6-8)17-2)5-10-11(15)14-12(18)13-10/h3-6H,1-2H3,(H2,13,14,15,18)
InChIKeySXBGOUWIALXAOL-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.05
Rot. Bonds3

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

5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2853863) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID2853863
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(C=C2NC(=S)NC2=O)cc(OC)c1
InChIInChI=1S/C12H12N2O3S/c1-16-8-3-7(4-9(6-8)17-2)5-10-11(15)14-12(18)13-10/h3-6H,1-2H3,(H2,13,14,15,18)
InChIKeySXBGOUWIALXAOL-UHFFFAOYSA-N
XLogP1.05
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.05
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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Related Compounds

(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 872597
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 717415
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2164881
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 727334
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1275780
5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2788892
5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3977168
(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 825429
(5Z)-5-[(3-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 11010720
5-[(3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3001895
(5E)-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 676676
4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde
CID 2246952

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 2853863) is 5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is COc1cc(C=C2NC(=S)NC2=O)cc(OC)c1.
What is the InChIKey of 5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is SXBGOUWIALXAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-16-8-3-7(4-9(6-8)17-2)5-10-11(15)14-12(18)13-10/h3-6H,1-2H3,(H2,13,14,15,18).
What are the key properties of 5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 264.31 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2853863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).