1,3-dimethyl-5-[[5-(4-methyl-N-(4-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C29H25N3O2SSe — CID 140856950

About 1,3-dimethyl-5-[[5-(4-methyl-N-(4-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-dimethyl-5-[[5-(4-methyl-N-(4-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 140856950) has the molecular formula C29H25N3O2SSe and a molecular weight of 558.57 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[5-(4-methyl-N-(4-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 1,3-dimethyl-5-[[5-(4-methyl-N-(4-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 140856950
• Molecular Formula: C29H25N3O2SSe
• Molecular Weight: 558.57 g/mol
• Exact Mass: 559.08
• IUPAC Name: 1,3-dimethyl-5-[[5-(4-methyl-N-(4-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1ccc(N(c2ccc(C=C3C(=O)N(C)C(=S)N(C)C3=O)[se]2)c2ccc(C)c3ccccc23)cc1
• InChI: InChI=1S/C29H25N3O2SSe/c1-18-9-12-20(13-10-18)32(25-15-11-19(2)22-7-5-6-8-23(22)25)26-16-14-21(36-26)17-24-27(33)30(3)29(35)31(4)28(24)34/h5-17H,1-4H3
• InChIKey: JUTNDBCUVRKHBD-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.57
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 1,3-dimethyl-5-[[5-(4-methyl-N-(4-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 1,3-dimethyl-5-[[5-(4-methyl-N-(4-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 140856950) is 1,3-dimethyl-5-[[5-(4-methyl-N-(4-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 1,3-dimethyl-5-[[5-(4-methyl-N-(4-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 1,3-dimethyl-5-[[5-(4-methyl-N-(4-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N(c2ccc(C=C3C(=O)N(C)C(=S)N(C)C3=O)[se]2)c2ccc(C)c3ccccc23)cc1.

What is the InChIKey of 1,3-dimethyl-5-[[5-(4-methyl-N-(4-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is JUTNDBCUVRKHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2SSe/c1-18-9-12-20(13-10-18)32(25-15-11-19(2)22-7-5-6-8-23(22)25)26-16-14-21(36-26)17-24-27(33)30(3)29(35)31(4)28(24)34/h5-17H,1-4H3.

What are the key properties of 1,3-dimethyl-5-[[5-(4-methyl-N-(4-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

1,3-dimethyl-5-[[5-(4-methyl-N-(4-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 558.57 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-5-[[5-(4-methyl-N-(4-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 140856950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).