5-[[1-(4-bromophenyl)-5-tert-butyl-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H22BrN3O2S — CID 90666839

About 5-[[1-(4-bromophenyl)-5-tert-butyl-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[1-(4-bromophenyl)-5-tert-butyl-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90666839) has the molecular formula C25H22BrN3O2S and a molecular weight of 508.44 g/mol. Its IUPAC name is 5-[[1-(4-bromophenyl)-5-tert-butyl-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[1-(4-bromophenyl)-5-tert-butyl-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 90666839
• Molecular Formula: C25H22BrN3O2S
• Molecular Weight: 508.44 g/mol
• Exact Mass: 507.06
• IUPAC Name: 5-[[1-(4-bromophenyl)-5-tert-butyl-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CC(C)(C)c1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2ccccc2)n1-c1ccc(Br)cc1
• InChI: InChI=1S/C25H22BrN3O2S/c1-25(2,3)20-14-16(13-19-22(30)27-24(32)28-23(19)31)21(15-7-5-4-6-8-15)29(20)18-11-9-17(26)10-12-18/h4-14H,1-3H3,(H2,27,28,30,31,32)
• InChIKey: ISQOWBPWRFPPSW-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 63.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.44
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
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-[[1-(4-bromophenyl)-5-tert-butyl-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[1-(4-bromophenyl)-5-tert-butyl-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90666839) is 5-[[1-(4-bromophenyl)-5-tert-butyl-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[1-(4-bromophenyl)-5-tert-butyl-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[1-(4-bromophenyl)-5-tert-butyl-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(C)(C)c1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2ccccc2)n1-c1ccc(Br)cc1.

What is the InChIKey of 5-[[1-(4-bromophenyl)-5-tert-butyl-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is ISQOWBPWRFPPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O2S/c1-25(2,3)20-14-16(13-19-22(30)27-24(32)28-23(19)31)21(15-7-5-4-6-8-15)29(20)18-11-9-17(26)10-12-18/h4-14H,1-3H3,(H2,27,28,30,31,32).

What are the key properties of 5-[[1-(4-bromophenyl)-5-tert-butyl-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[1-(4-bromophenyl)-5-tert-butyl-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 508.44 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(4-bromophenyl)-5-tert-butyl-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90666839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).