1-(4-ethylphenyl)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H19IN2O4S — CID 1358663

About 1-(4-ethylphenyl)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-ethylphenyl)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1358663) has the molecular formula C21H19IN2O4S and a molecular weight of 522.36 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 1-(4-ethylphenyl)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 1358663
• Molecular Formula: C21H19IN2O4S
• Molecular Weight: 522.36 g/mol
• Exact Mass: 522.01
• IUPAC Name: 1-(4-ethylphenyl)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCc1ccc(N2C(=O)C(=Cc3cc(I)c(OC)c(OC)c3)C(=O)NC2=S)cc1
• InChI: InChI=1S/C21H19IN2O4S/c1-4-12-5-7-14(8-6-12)24-20(26)15(19(25)23-21(24)29)9-13-10-16(22)18(28-3)17(11-13)27-2/h5-11H,4H2,1-3H3,(H,23,25,29)
• InChIKey: NLHUPPDLWUFYEN-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.36
LogP ≤ 5	3.70
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': 'iodine', '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-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 1-(4-ethylphenyl)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1358663) is 1-(4-ethylphenyl)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 1-(4-ethylphenyl)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCc1ccc(N2C(=O)C(=Cc3cc(I)c(OC)c(OC)c3)C(=O)NC2=S)cc1.

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

The InChIKey is NLHUPPDLWUFYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19IN2O4S/c1-4-12-5-7-14(8-6-12)24-20(26)15(19(25)23-21(24)29)9-13-10-16(22)18(28-3)17(11-13)27-2/h5-11H,4H2,1-3H3,(H,23,25,29).

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

1-(4-ethylphenyl)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 522.36 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethylphenyl)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1358663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).