3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one

C27H24FN3O2S — CID 159816092

About 3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one

3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 159816092) has the molecular formula C27H24FN3O2S and a molecular weight of 473.57 g/mol. Its IUPAC name is 3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: 3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 159816092
• Molecular Formula: C27H24FN3O2S
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.16
• IUPAC Name: 3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc(-c4ccccc4)cc3)C2=S)cc1F
• InChI: InChI=1S/C27H24FN3O2S/c1-27(2)25(32)31(21-12-15-24(29-3)23(28)18-21)26(34)30(27)16-7-17-33-22-13-10-20(11-14-22)19-8-5-4-6-9-19/h4-6,8-15,18H,7,16-17H2,1-2H3
• InChIKey: AKZDRYZHQJAKRU-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 37.14 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of 3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one (CID 159816092) is 3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for 3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for 3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc(-c4ccccc4)cc3)C2=S)cc1F.

What is the InChIKey of 3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one?

The InChIKey is AKZDRYZHQJAKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2S/c1-27(2)25(32)31(21-12-15-24(29-3)23(28)18-21)26(34)30(27)16-7-17-33-22-13-10-20(11-14-22)19-8-5-4-6-9-19/h4-6,8-15,18H,7,16-17H2,1-2H3.

What are the key properties of 3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one?

3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 473.57 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 159816092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).