2-[[2,6-dibromo-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile

C20H15Br2N3O2S — CID 126046600

About 2-[[2,6-dibromo-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile

2-[[2,6-dibromo-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile (PubChem CID 126046600) has the molecular formula C20H15Br2N3O2S and a molecular weight of 521.23 g/mol. Its IUPAC name is 2-[[2,6-dibromo-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2,6-dibromo-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126046600
• Molecular Formula: C20H15Br2N3O2S
• Molecular Weight: 521.23 g/mol
• Exact Mass: 518.93
• IUPAC Name: 2-[[2,6-dibromo-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
• SMILES: CN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(Br)c2)N(C)C1=S
• InChI: InChI=1S/C20H15Br2N3O2S/c1-24-17(19(26)25(2)20(24)28)9-12-7-15(21)18(16(22)8-12)27-11-14-6-4-3-5-13(14)10-23/h3-9H,11H2,1-2H3/b17-9-
• InChIKey: XWSCNFUBBFHPOR-MFOYZWKCSA-N
• XLogP: 4.69
• TPSA: 56.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.23
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dibromo-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2,6-dibromo-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile (CID 126046600) is 2-[[2,6-dibromo-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[2,6-dibromo-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[2,6-dibromo-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile is CN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(Br)c2)N(C)C1=S.

What is the InChIKey of 2-[[2,6-dibromo-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?

The InChIKey is XWSCNFUBBFHPOR-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H15Br2N3O2S/c1-24-17(19(26)25(2)20(24)28)9-12-7-15(21)18(16(22)8-12)27-11-14-6-4-3-5-13(14)10-23/h3-9H,11H2,1-2H3/b17-9-.

What are the key properties of 2-[[2,6-dibromo-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?

2-[[2,6-dibromo-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 521.23 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-dibromo-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126046600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).