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

C23H15BrN2O2S — CID 4534266

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

5-[(3-bromophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 4534266) has the molecular formula C23H15BrN2O2S and a molecular weight of 463.36 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(3-bromophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 4534266
• Molecular Formula: C23H15BrN2O2S
• Molecular Weight: 463.36 g/mol
• Exact Mass: 462.00
• IUPAC Name: 5-[(3-bromophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1C(=Cc2cccc(Br)c2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1
• InChI: InChI=1S/C23H15BrN2O2S/c24-17-9-7-8-16(14-17)15-20-21(27)25(18-10-3-1-4-11-18)23(29)26(22(20)28)19-12-5-2-6-13-19/h1-15H
• InChIKey: IWFZJTAJPSHAFZ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.36
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[(3-bromophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(3-bromophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 4534266) is 5-[(3-bromophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[(3-bromophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1C(=Cc2cccc(Br)c2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1.

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

The InChIKey is IWFZJTAJPSHAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN2O2S/c24-17-9-7-8-16(14-17)15-20-21(27)25(18-10-3-1-4-11-18)23(29)26(22(20)28)19-12-5-2-6-13-19/h1-15H.

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

5-[(3-bromophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 463.36 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-bromophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 4534266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).