4-[4,4-dimethyl-3-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C28H31F3N4O3S — CID 88561230

About 4-[4,4-dimethyl-3-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-3-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 88561230) has the molecular formula C28H31F3N4O3S and a molecular weight of 560.64 g/mol. Its IUPAC name is 4-[4,4-dimethyl-3-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4,4-dimethyl-3-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 88561230
• Molecular Formula: C28H31F3N4O3S
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.21
• IUPAC Name: 4-[4,4-dimethyl-3-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: Cc1cc(CN2CCOCC2)ccc1OCCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
• InChI: InChI=1S/C28H31F3N4O3S/c1-19-15-20(18-33-10-13-37-14-11-33)5-8-24(19)38-12-4-9-34-26(39)35(25(36)27(34,2)3)22-7-6-21(17-32)23(16-22)28(29,30)31/h5-8,15-16H,4,9-14,18H2,1-3H3
• InChIKey: FNTGPMAHMPWTAM-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 69.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-3-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4,4-dimethyl-3-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 88561230) is 4-[4,4-dimethyl-3-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4,4-dimethyl-3-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4,4-dimethyl-3-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is Cc1cc(CN2CCOCC2)ccc1OCCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C.

What is the InChIKey of 4-[4,4-dimethyl-3-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is FNTGPMAHMPWTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3S/c1-19-15-20(18-33-10-13-37-14-11-33)5-8-24(19)38-12-4-9-34-26(39)35(25(36)27(34,2)3)22-7-6-21(17-32)23(16-22)28(29,30)31/h5-8,15-16H,4,9-14,18H2,1-3H3.

What are the key properties of 4-[4,4-dimethyl-3-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[4,4-dimethyl-3-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 560.64 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,4-dimethyl-3-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 88561230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).