1-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H12Cl2N2O3S2 — CID 992797

About 1-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 992797) has the molecular formula C21H12Cl2N2O3S2 and a molecular weight of 475.38 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 992797
• Molecular Formula: C21H12Cl2N2O3S2
• Molecular Weight: 475.38 g/mol
• Exact Mass: 473.97
• IUPAC Name: 1-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(Sc2ccc(Cl)cc2)o1
• InChI: InChI=1S/C21H12Cl2N2O3S2/c22-12-1-5-14(6-2-12)25-20(27)17(19(26)24-21(25)29)11-15-7-10-18(28-15)30-16-8-3-13(23)4-9-16/h1-11H,(H,24,26,29)
• InChIKey: OROKPJLKUBUDPE-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.38
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 1-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 1-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 992797) is 1-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 1-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(Sc2ccc(Cl)cc2)o1.

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

The InChIKey is OROKPJLKUBUDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N2O3S2/c22-12-1-5-14(6-2-12)25-20(27)17(19(26)24-21(25)29)11-15-7-10-18(28-15)30-16-8-3-13(23)4-9-16/h1-11H,(H,24,26,29).

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

1-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 475.38 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 992797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).