5-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C32H22BrN3O3S — CID 90852243

About 5-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90852243) has the molecular formula C32H22BrN3O3S and a molecular weight of 608.52 g/mol. Its IUPAC name is 5-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 90852243
• Molecular Formula: C32H22BrN3O3S
• Molecular Weight: 608.52 g/mol
• Exact Mass: 607.06
• IUPAC Name: 5-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1cn(Cc2ccc(Br)cc2)c2ccccc12
• InChI: InChI=1S/C32H22BrN3O3S/c33-23-12-10-21(11-13-23)19-35-20-22(27-8-4-5-9-29(27)35)18-28-30(37)34-32(40)36(31(28)38)24-14-16-26(17-15-24)39-25-6-2-1-3-7-25/h1-18,20H,19H2,(H,34,37,40)
• InChIKey: TTYYUNLZXSQJBC-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.52
LogP ≤ 5	7.08
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': '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)methyl]indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90852243) is 5-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1cn(Cc2ccc(Br)cc2)c2ccccc12.

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

The InChIKey is TTYYUNLZXSQJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BrN3O3S/c33-23-12-10-21(11-13-23)19-35-20-22(27-8-4-5-9-29(27)35)18-28-30(37)34-32(40)36(31(28)38)24-14-16-26(17-15-24)39-25-6-2-1-3-7-25/h1-18,20H,19H2,(H,34,37,40).

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

5-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 608.52 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90852243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).