1-(4-ethylphenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C30H24N2O3S — CID 3345147

About 1-(4-ethylphenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-ethylphenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3345147) has the molecular formula C30H24N2O3S and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 1-(4-ethylphenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 3345147
• Molecular Formula: C30H24N2O3S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.15
• IUPAC Name: 1-(4-ethylphenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCc1ccc(N2C(=O)C(=Cc3ccccc3OCc3cccc4ccccc34)C(=O)NC2=S)cc1
• InChI: InChI=1S/C30H24N2O3S/c1-2-20-14-16-24(17-15-20)32-29(34)26(28(33)31-30(32)36)18-22-9-4-6-13-27(22)35-19-23-11-7-10-21-8-3-5-12-25(21)23/h3-18H,2,19H2,1H3,(H,31,33,36)
• InChIKey: XBEOKADTWJSJJW-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	5.81
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-ethylphenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 1-(4-ethylphenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3345147) is 1-(4-ethylphenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 1-(4-ethylphenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCc1ccc(N2C(=O)C(=Cc3ccccc3OCc3cccc4ccccc34)C(=O)NC2=S)cc1.

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

The InChIKey is XBEOKADTWJSJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O3S/c1-2-20-14-16-24(17-15-20)32-29(34)26(28(33)31-30(32)36)18-22-9-4-6-13-27(22)35-19-23-11-7-10-21-8-3-5-12-25(21)23/h3-18H,2,19H2,1H3,(H,31,33,36).

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

1-(4-ethylphenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 492.60 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethylphenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3345147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).