5-(2-bromo-3-phenylprop-2-enylidene)-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H17BrN2O3S — CID 90811687

About 5-(2-bromo-3-phenylprop-2-enylidene)-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(2-bromo-3-phenylprop-2-enylidene)-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90811687) has the molecular formula C25H17BrN2O3S and a molecular weight of 505.39 g/mol. Its IUPAC name is 5-(2-bromo-3-phenylprop-2-enylidene)-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-(2-bromo-3-phenylprop-2-enylidene)-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 90811687
• Molecular Formula: C25H17BrN2O3S
• Molecular Weight: 505.39 g/mol
• Exact Mass: 504.01
• IUPAC Name: 5-(2-bromo-3-phenylprop-2-enylidene)-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=CC(Br)=Cc1ccccc1
• InChI: InChI=1S/C25H17BrN2O3S/c26-18(15-17-7-3-1-4-8-17)16-22-23(29)27-25(32)28(24(22)30)19-11-13-21(14-12-19)31-20-9-5-2-6-10-20/h1-16H,(H,27,29,32)
• InChIKey: SKHWIMSRBQVAHM-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.39
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
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-(2-bromo-3-phenylprop-2-enylidene)-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-(2-bromo-3-phenylprop-2-enylidene)-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90811687) is 5-(2-bromo-3-phenylprop-2-enylidene)-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-(2-bromo-3-phenylprop-2-enylidene)-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-(2-bromo-3-phenylprop-2-enylidene)-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=CC(Br)=Cc1ccccc1.

What is the InChIKey of 5-(2-bromo-3-phenylprop-2-enylidene)-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is SKHWIMSRBQVAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrN2O3S/c26-18(15-17-7-3-1-4-8-17)16-22-23(29)27-25(32)28(24(22)30)19-11-13-21(14-12-19)31-20-9-5-2-6-10-20/h1-16H,(H,27,29,32).

What are the key properties of 5-(2-bromo-3-phenylprop-2-enylidene)-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-(2-bromo-3-phenylprop-2-enylidene)-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 505.39 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-bromo-3-phenylprop-2-enylidene)-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90811687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).