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

C27H18N2O3S2 — CID 90704661

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

1-(4-phenoxyphenyl)-2-sulfanylidene-5-[(4-thiophen-2-ylphenyl)methylidene]-1,3-diazinane-4,6-dione (PubChem CID 90704661) has the molecular formula C27H18N2O3S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 1-(4-phenoxyphenyl)-2-sulfanylidene-5-[(4-thiophen-2-ylphenyl)methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 1-(4-phenoxyphenyl)-2-sulfanylidene-5-[(4-thiophen-2-ylphenyl)methylidene]-1,3-diazinane-4,6-dione
• PubChem CID: 90704661
• Molecular Formula: C27H18N2O3S2
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.08
• IUPAC Name: 1-(4-phenoxyphenyl)-2-sulfanylidene-5-[(4-thiophen-2-ylphenyl)methylidene]-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1ccc(-c2cccs2)cc1
• InChI: InChI=1S/C27H18N2O3S2/c30-25-23(17-18-8-10-19(11-9-18)24-7-4-16-34-24)26(31)29(27(33)28-25)20-12-14-22(15-13-20)32-21-5-2-1-3-6-21/h1-17H,(H,28,30,33)
• InChIKey: QWQBCHKTXSHWQL-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxyphenyl)-2-sulfanylidene-5-[(4-thiophen-2-ylphenyl)methylidene]-1,3-diazinane-4,6-dione?

The IUPAC name of 1-(4-phenoxyphenyl)-2-sulfanylidene-5-[(4-thiophen-2-ylphenyl)methylidene]-1,3-diazinane-4,6-dione (CID 90704661) is 1-(4-phenoxyphenyl)-2-sulfanylidene-5-[(4-thiophen-2-ylphenyl)methylidene]-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 1-(4-phenoxyphenyl)-2-sulfanylidene-5-[(4-thiophen-2-ylphenyl)methylidene]-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1ccc(-c2cccs2)cc1.

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

The InChIKey is QWQBCHKTXSHWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O3S2/c30-25-23(17-18-8-10-19(11-9-18)24-7-4-16-34-24)26(31)29(27(33)28-25)20-12-14-22(15-13-20)32-21-5-2-1-3-6-21/h1-17H,(H,28,30,33).

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

1-(4-phenoxyphenyl)-2-sulfanylidene-5-[(4-thiophen-2-ylphenyl)methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 482.59 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-phenoxyphenyl)-2-sulfanylidene-5-[(4-thiophen-2-ylphenyl)methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90704661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).