1-(4-chlorophenyl)-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H16ClN3O4S2 — CID 90714603

About 1-(4-chlorophenyl)-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-chlorophenyl)-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90714603) has the molecular formula C24H16ClN3O4S2 and a molecular weight of 510.00 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 90714603
• Molecular Formula: C24H16ClN3O4S2
• Molecular Weight: 510.00 g/mol
• Exact Mass: 509.03
• IUPAC Name: 1-(4-chlorophenyl)-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1
• InChI: InChI=1S/C24H16ClN3O4S2/c1-14-2-9-19(10-3-14)34-21-11-8-18(28(31)32)12-15(21)13-20-22(29)26-24(33)27(23(20)30)17-6-4-16(25)5-7-17/h2-13H,1H3,(H,26,29,33)
• InChIKey: PDDPJHNLKPJRCK-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.00
LogP ≤ 5	5.54
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 1-(4-chlorophenyl)-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90714603) is 1-(4-chlorophenyl)-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 1-(4-chlorophenyl)-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1.

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

The InChIKey is PDDPJHNLKPJRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O4S2/c1-14-2-9-19(10-3-14)34-21-11-8-18(28(31)32)12-15(21)13-20-22(29)26-24(33)27(23(20)30)17-6-4-16(25)5-7-17/h2-13H,1H3,(H,26,29,33).

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

1-(4-chlorophenyl)-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 510.00 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90714603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).