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

C20H17IN2O4S — CID 5097654

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

5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 5097654) has the molecular formula C20H17IN2O4S and a molecular weight of 508.34 g/mol. Its IUPAC name is 5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 5097654
• Molecular Formula: C20H17IN2O4S
• Molecular Weight: 508.34 g/mol
• Exact Mass: 508.00
• IUPAC Name: 5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: COc1cc(C=C2C(=O)NC(=S)N(c3ccccc3C)C2=O)cc(I)c1OC
• InChI: InChI=1S/C20H17IN2O4S/c1-11-6-4-5-7-15(11)23-19(25)13(18(24)22-20(23)28)8-12-9-14(21)17(27-3)16(10-12)26-2/h4-10H,1-3H3,(H,22,24,28)
• InChIKey: HWHIVKDZLMMRLW-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.34
LogP ≤ 5	3.45
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 5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 5097654) is 5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc(C=C2C(=O)NC(=S)N(c3ccccc3C)C2=O)cc(I)c1OC.

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

The InChIKey is HWHIVKDZLMMRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17IN2O4S/c1-11-6-4-5-7-15(11)23-19(25)13(18(24)22-20(23)28)8-12-9-14(21)17(27-3)16(10-12)26-2/h4-10H,1-3H3,(H,22,24,28).

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

5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 508.34 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5097654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).