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

C28H33F3N4O2S — CID 88561323

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

4-[4,4-dimethyl-5-oxo-3-[3-[4-[(pentan-3-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 88561323) has the molecular formula C28H33F3N4O2S and a molecular weight of 546.66 g/mol. Its IUPAC name is 4-[4,4-dimethyl-5-oxo-3-[3-[4-[(pentan-3-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4,4-dimethyl-5-oxo-3-[3-[4-[(pentan-3-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 88561323
• Molecular Formula: C28H33F3N4O2S
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.23
• IUPAC Name: 4-[4,4-dimethyl-5-oxo-3-[3-[4-[(pentan-3-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CCC(CC)NCc1ccc(OCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1
• InChI: InChI=1S/C28H33F3N4O2S/c1-5-21(6-2)33-18-19-8-12-23(13-9-19)37-15-7-14-34-26(38)35(25(36)27(34,3)4)22-11-10-20(17-32)24(16-22)28(29,30)31/h8-13,16,21,33H,5-7,14-15,18H2,1-4H3
• InChIKey: QXTWPFZSKCQHLW-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 68.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-5-oxo-3-[3-[4-[(pentan-3-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4,4-dimethyl-5-oxo-3-[3-[4-[(pentan-3-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 88561323) is 4-[4,4-dimethyl-5-oxo-3-[3-[4-[(pentan-3-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 4-[4,4-dimethyl-5-oxo-3-[3-[4-[(pentan-3-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CCC(CC)NCc1ccc(OCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1.

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

The InChIKey is QXTWPFZSKCQHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O2S/c1-5-21(6-2)33-18-19-8-12-23(13-9-19)37-15-7-14-34-26(38)35(25(36)27(34,3)4)22-11-10-20(17-32)24(16-22)28(29,30)31/h8-13,16,21,33H,5-7,14-15,18H2,1-4H3.

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

4-[4,4-dimethyl-5-oxo-3-[3-[4-[(pentan-3-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 546.66 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,4-dimethyl-5-oxo-3-[3-[4-[(pentan-3-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 88561323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).