5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H16N2O2S — CID 91030061

About 5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91030061) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 91030061
• Molecular Formula: C20H16N2O2S
• Molecular Weight: 348.43 g/mol
• Exact Mass: 348.09
• IUPAC Name: 5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: C=CCN1C(=O)C(=Cc2cccc(-c3ccccc3)c2)C(=O)NC1=S
• InChI: InChI=1S/C20H16N2O2S/c1-2-11-22-19(24)17(18(23)21-20(22)25)13-14-7-6-10-16(12-14)15-8-4-3-5-9-15/h2-10,12-13H,1,11H2,(H,21,23,25)
• InChIKey: KLALJNNISORAAN-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.43
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91030061) is 5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2cccc(-c3ccccc3)c2)C(=O)NC1=S.

What is the InChIKey of 5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is KLALJNNISORAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-2-11-22-19(24)17(18(23)21-20(22)25)13-14-7-6-10-16(12-14)15-8-4-3-5-9-15/h2-10,12-13H,1,11H2,(H,21,23,25).

What are the key properties of 5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 348.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91030061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).