N-[4-[3-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]phenyl]acetamide

C24H23F3N4O3S — CID 59296422

About N-[4-[3-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]phenyl]acetamide

N-[4-[3-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]phenyl]acetamide (PubChem CID 59296422) has the molecular formula C24H23F3N4O3S and a molecular weight of 504.53 g/mol. Its IUPAC name is N-[4-[3-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[3-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]phenyl]acetamide
• PubChem CID: 59296422
• Molecular Formula: C24H23F3N4O3S
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.14
• IUPAC Name: N-[4-[3-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]phenyl]acetamide
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc(NC(C)=O)cc3)C2=S)cc1C(F)(F)F
• InChI: InChI=1S/C24H23F3N4O3S/c1-15(32)29-16-6-9-18(10-7-16)34-13-5-12-30-22(35)31(21(33)23(30,2)3)17-8-11-20(28-4)19(14-17)24(25,26)27/h6-11,14H,5,12-13H2,1-3H3,(H,29,32)
• InChIKey: KKWPZYVIVXJHGU-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 66.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]phenyl]acetamide?

The IUPAC name of N-[4-[3-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]phenyl]acetamide (CID 59296422) is N-[4-[3-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]phenyl]acetamide.

What is the SMILES notation for N-[4-[3-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]phenyl]acetamide?

The canonical SMILES for N-[4-[3-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]phenyl]acetamide is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc(NC(C)=O)cc3)C2=S)cc1C(F)(F)F.

What is the InChIKey of N-[4-[3-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]phenyl]acetamide?

The InChIKey is KKWPZYVIVXJHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3S/c1-15(32)29-16-6-9-18(10-7-16)34-13-5-12-30-22(35)31(21(33)23(30,2)3)17-8-11-20(28-4)19(14-17)24(25,26)27/h6-11,14H,5,12-13H2,1-3H3,(H,29,32).

What are the key properties of N-[4-[3-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]phenyl]acetamide?

N-[4-[3-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]phenyl]acetamide has a molecular weight of 504.53 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]phenyl]acetamide is sourced from PubChem (CID 59296422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).