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

C15H7Br2N3O5S — CID 1105595

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

5-[[5-(2,6-dibromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1105595) has the molecular formula C15H7Br2N3O5S and a molecular weight of 501.11 g/mol. Its IUPAC name is 5-[[5-(2,6-dibromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[5-(2,6-dibromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 1105595
• Molecular Formula: C15H7Br2N3O5S
• Molecular Weight: 501.11 g/mol
• Exact Mass: 498.85
• IUPAC Name: 5-[[5-(2,6-dibromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2c(Br)cc([N+](=O)[O-])cc2Br)o1
• InChI: InChI=1S/C15H7Br2N3O5S/c16-9-3-6(20(23)24)4-10(17)12(9)11-2-1-7(25-11)5-8-13(21)18-15(26)19-14(8)22/h1-5H,(H2,18,19,21,22,26)
• InChIKey: DAIYGQLBCFNHPU-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 114.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.11
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[[5-(2,6-dibromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1105595) is 5-[[5-(2,6-dibromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[[5-(2,6-dibromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2c(Br)cc([N+](=O)[O-])cc2Br)o1.

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

The InChIKey is DAIYGQLBCFNHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Br2N3O5S/c16-9-3-6(20(23)24)4-10(17)12(9)11-2-1-7(25-11)5-8-13(21)18-15(26)19-14(8)22/h1-5H,(H2,18,19,21,22,26).

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

5-[[5-(2,6-dibromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 501.11 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(2,6-dibromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1105595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).