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

C25H16N2O3S3 — CID 91027874

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

1-(4-phenoxyphenyl)-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-diazinane-4,6-dione (PubChem CID 91027874) has the molecular formula C25H16N2O3S3 and a molecular weight of 488.62 g/mol. Its IUPAC name is 1-(4-phenoxyphenyl)-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 1-(4-phenoxyphenyl)-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-diazinane-4,6-dione
• PubChem CID: 91027874
• Molecular Formula: C25H16N2O3S3
• Molecular Weight: 488.62 g/mol
• Exact Mass: 488.03
• IUPAC Name: 1-(4-phenoxyphenyl)-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1ccc(-c2cccs2)s1
• InChI: InChI=1S/C25H16N2O3S3/c28-23-20(15-19-12-13-22(33-19)21-7-4-14-32-21)24(29)27(25(31)26-23)16-8-10-18(11-9-16)30-17-5-2-1-3-6-17/h1-15H,(H,26,28,31)
• InChIKey: WKKGJZLRTKBZKC-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.62
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-diazinane-4,6-dione?

The IUPAC name of 1-(4-phenoxyphenyl)-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-diazinane-4,6-dione (CID 91027874) is 1-(4-phenoxyphenyl)-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 1-(4-phenoxyphenyl)-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1ccc(-c2cccs2)s1.

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

The InChIKey is WKKGJZLRTKBZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O3S3/c28-23-20(15-19-12-13-22(33-19)21-7-4-14-32-21)24(29)27(25(31)26-23)16-8-10-18(11-9-16)30-17-5-2-1-3-6-17/h1-15H,(H,26,28,31).

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

1-(4-phenoxyphenyl)-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 488.62 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-phenoxyphenyl)-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91027874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).