2-fluoro-4-[3-[4-isocyano-3-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide

C23H19F5N4O2S — CID 159752792

About 2-fluoro-4-[3-[4-isocyano-3-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide

2-fluoro-4-[3-[4-isocyano-3-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide (PubChem CID 159752792) has the molecular formula C23H19F5N4O2S and a molecular weight of 510.49 g/mol. Its IUPAC name is 2-fluoro-4-[3-[4-isocyano-3-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-fluoro-4-[3-[4-isocyano-3-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide
• PubChem CID: 159752792
• Molecular Formula: C23H19F5N4O2S
• Molecular Weight: 510.49 g/mol
• Exact Mass: 510.11
• IUPAC Name: 2-fluoro-4-[3-[4-isocyano-3-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NC)c(F)c3)C2=S)cc1C(C)(F)C(F)(F)F
• InChI: InChI=1S/C23H19F5N4O2S/c1-21(2)19(34)31(12-7-9-17(29-4)15(10-12)22(3,25)23(26,27)28)20(35)32(21)13-6-8-14(16(24)11-13)18(33)30-5/h6-11H,1-3,5H3,(H,30,33)
• InChIKey: ISQDXTHQQCNPLK-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 57.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.49
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-4-[3-[4-isocyano-3-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide (CID 159752792) is 2-fluoro-4-[3-[4-isocyano-3-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide.

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

The canonical SMILES for 2-fluoro-4-[3-[4-isocyano-3-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NC)c(F)c3)C2=S)cc1C(C)(F)C(F)(F)F.

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

The InChIKey is ISQDXTHQQCNPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N4O2S/c1-21(2)19(34)31(12-7-9-17(29-4)15(10-12)22(3,25)23(26,27)28)20(35)32(21)13-6-8-14(16(24)11-13)18(33)30-5/h6-11H,1-3,5H3,(H,30,33).

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

2-fluoro-4-[3-[4-isocyano-3-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide has a molecular weight of 510.49 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[3-[4-isocyano-3-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 159752792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).