5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H14F4N2O3S — CID 90733032

About 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90733032) has the molecular formula C24H14F4N2O3S and a molecular weight of 486.45 g/mol. Its IUPAC name is 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 90733032
• Molecular Formula: C24H14F4N2O3S
• Molecular Weight: 486.45 g/mol
• Exact Mass: 486.07
• IUPAC Name: 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H14F4N2O3S/c25-16-11-14(10-15(13-16)24(26,27)28)12-20-21(31)29-23(34)30(22(20)32)17-6-8-19(9-7-17)33-18-4-2-1-3-5-18/h1-13H,(H,29,31,34)
• InChIKey: MAXABRJDAQANKH-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.45
LogP ≤ 5	5.47
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-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90733032) is 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is MAXABRJDAQANKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F4N2O3S/c25-16-11-14(10-15(13-16)24(26,27)28)12-20-21(31)29-23(34)30(22(20)32)17-6-8-19(9-7-17)33-18-4-2-1-3-5-18/h1-13H,(H,29,31,34).

What are the key properties of 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 486.45 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90733032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).