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

C30H19F3N2O3S — CID 91576481

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

1-(4-phenoxyphenyl)-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-diazinane-4,6-dione (PubChem CID 91576481) has the molecular formula C30H19F3N2O3S and a molecular weight of 544.55 g/mol. Its IUPAC name is 1-(4-phenoxyphenyl)-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 1-(4-phenoxyphenyl)-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-diazinane-4,6-dione
• PubChem CID: 91576481
• Molecular Formula: C30H19F3N2O3S
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.11
• IUPAC Name: 1-(4-phenoxyphenyl)-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1ccccc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C30H19F3N2O3S/c31-30(32,33)21-12-10-19(11-13-21)25-9-5-4-6-20(25)18-26-27(36)34-29(39)35(28(26)37)22-14-16-24(17-15-22)38-23-7-2-1-3-8-23/h1-18H,(H,34,36,39)
• InChIKey: UFIABFCOYISXDP-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.55
LogP ≤ 5	7.00
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 1-(4-phenoxyphenyl)-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-diazinane-4,6-dione?

The IUPAC name of 1-(4-phenoxyphenyl)-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-diazinane-4,6-dione (CID 91576481) is 1-(4-phenoxyphenyl)-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 1-(4-phenoxyphenyl)-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1ccccc1-c1ccc(C(F)(F)F)cc1.

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

The InChIKey is UFIABFCOYISXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F3N2O3S/c31-30(32,33)21-12-10-19(11-13-21)25-9-5-4-6-20(25)18-26-27(36)34-29(39)35(28(26)37)22-14-16-24(17-15-22)38-23-7-2-1-3-8-23/h1-18H,(H,34,36,39).

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

1-(4-phenoxyphenyl)-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 544.55 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-phenoxyphenyl)-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91576481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).