About (5E)-3-cyclohexyl-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
(5E)-3-cyclohexyl-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19547771) has the molecular formula C24H28N2O3S
and a molecular weight of 424.57 g/mol. Its IUPAC name is (5E)-3-cyclohexyl-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
Molecular Properties
| Compound Name | (5E)-3-cyclohexyl-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one |
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| PubChem CID | 19547771 |
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| Molecular Formula | C24H28N2O3S |
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| Molecular Weight | 424.57 g/mol |
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| Exact Mass | 424.18 |
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| IUPAC Name | (5E)-3-cyclohexyl-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one |
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| SMILES | CC(C)c1ccc(OCc2ccc(/C=C3/NC(=S)N(C4CCCCC4)C3=O)o2)cc1 |
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| InChI | InChI=1S/C24H28N2O3S/c1-16(2)17-8-10-19(11-9-17)28-15-21-13-12-20(29-21)14-22-23(27)26(24(30)25-22)18-6-4-3-5-7-18/h8-14,16,18H,3-7,15H2,1-2H3,(H,25,30)/b22-14+ |
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| InChIKey | DIAXFJIWOWXUOJ-HYARGMPZSA-N |
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| XLogP | 5.37 |
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| TPSA | 54.71 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 424.57 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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)-3-cyclohexyl-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-cyclohexyl-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19547771) is (5E)-3-cyclohexyl-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-cyclohexyl-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-cyclohexyl-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is CC(C)c1ccc(OCc2ccc(/C=C3/NC(=S)N(C4CCCCC4)C3=O)o2)cc1.
What is the InChIKey of (5E)-3-cyclohexyl-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DIAXFJIWOWXUOJ-HYARGMPZSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-16(2)17-8-10-19(11-9-17)28-15-21-13-12-20(29-21)14-22-23(27)26(24(30)25-22)18-6-4-3-5-7-18/h8-14,16,18H,3-7,15H2,1-2H3,(H,25,30)/b22-14+.
What are the key properties of (5E)-3-cyclohexyl-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-cyclohexyl-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 424.57 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-cyclohexyl-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19547771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).