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

C23H14BrN3O4S — CID 126204188

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

5-[(4-bromo-3-nitrophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126204188) has the molecular formula C23H14BrN3O4S and a molecular weight of 508.35 g/mol. Its IUPAC name is 5-[(4-bromo-3-nitrophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(4-bromo-3-nitrophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126204188
• Molecular Formula: C23H14BrN3O4S
• Molecular Weight: 508.35 g/mol
• Exact Mass: 506.99
• IUPAC Name: 5-[(4-bromo-3-nitrophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1C(=Cc2ccc(Br)c([N+](=O)[O-])c2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1
• InChI: InChI=1S/C23H14BrN3O4S/c24-19-12-11-15(14-20(19)27(30)31)13-18-21(28)25(16-7-3-1-4-8-16)23(32)26(22(18)29)17-9-5-2-6-10-17/h1-14H
• InChIKey: SSHPWGPKXZRQGB-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 83.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.35
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[(4-bromo-3-nitrophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126204188) is 5-[(4-bromo-3-nitrophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[(4-bromo-3-nitrophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1C(=Cc2ccc(Br)c([N+](=O)[O-])c2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1.

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

The InChIKey is SSHPWGPKXZRQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN3O4S/c24-19-12-11-15(14-20(19)27(30)31)13-18-21(28)25(16-7-3-1-4-8-16)23(32)26(22(18)29)17-9-5-2-6-10-17/h1-14H.

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

5-[(4-bromo-3-nitrophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 508.35 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromo-3-nitrophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126204188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).