(5E)-3-cyclohexyl-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C24H28N2O3S — CID 19547771

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
• PubChem CID: 19547771
• Molecular Formula: C24H28N2O3S
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.18
• IUPAC Name: (5E)-3-cyclohexyl-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
• SMILES: CC(C)c1ccc(OCc2ccc(/C=C3/NC(=S)N(C4CCCCC4)C3=O)o2)cc1
• 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+
• InChIKey: DIAXFJIWOWXUOJ-HYARGMPZSA-N
• XLogP: 5.37
• TPSA: 54.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).