5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H17BrN2O3S — CID 3920866

About 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3920866) has the molecular formula C23H17BrN2O3S and a molecular weight of 481.37 g/mol. Its IUPAC name is 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 3920866
• Molecular Formula: C23H17BrN2O3S
• Molecular Weight: 481.37 g/mol
• Exact Mass: 480.01
• IUPAC Name: 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc(Br)cc4)o3)C(=O)NC2=S)cc1
• InChI: InChI=1S/C23H17BrN2O3S/c1-2-14-3-9-17(10-4-14)26-22(28)19(21(27)25-23(26)30)13-18-11-12-20(29-18)15-5-7-16(24)8-6-15/h3-13H,2H2,1H3,(H,25,27,30)
• InChIKey: LZJQRYSENKJQTN-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.37
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3920866) is 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc(Br)cc4)o3)C(=O)NC2=S)cc1.

What is the InChIKey of 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is LZJQRYSENKJQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O3S/c1-2-14-3-9-17(10-4-14)26-22(28)19(21(27)25-23(26)30)13-18-11-12-20(29-18)15-5-7-16(24)8-6-15/h3-13H,2H2,1H3,(H,25,27,30).

What are the key properties of 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 481.37 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3920866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).