5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H23N3O2S — CID 50857227

About 5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50857227) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 50857227
• Molecular Formula: C25H23N3O2S
• Molecular Weight: 429.55 g/mol
• Exact Mass: 429.15
• IUPAC Name: 5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cn1C(C)C
• InChI: InChI=1S/C25H23N3O2S/c1-17(2)26-16-19(14-18(26)3)15-22-23(29)27(20-10-6-4-7-11-20)25(31)28(24(22)30)21-12-8-5-9-13-21/h4-17H,1-3H3
• InChIKey: BPYWZXNNNDSGCP-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 45.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.55
LogP ≤ 5	5.13
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': '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-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50857227) is 5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cn1C(C)C.

What is the InChIKey of 5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is BPYWZXNNNDSGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-17(2)26-16-19(14-18(26)3)15-22-23(29)27(20-10-6-4-7-11-20)25(31)28(24(22)30)21-12-8-5-9-13-21/h4-17H,1-3H3.

What are the key properties of 5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 429.55 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50857227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).