1-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

C25H26FN3O4S — CID 157370264

About 1-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

1-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 157370264) has the molecular formula C25H26FN3O4S and a molecular weight of 483.57 g/mol. Its IUPAC name is 1-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: 1-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 157370264
• Molecular Formula: C25H26FN3O4S
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.16
• IUPAC Name: 1-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OC4COC(C)(C)OC4)c(F)c3)C2=S)cc1C
• InChI: InChI=1S/C25H26FN3O4S/c1-15-11-16(7-9-20(15)27-6)28-22(30)24(2,3)29(23(28)34)17-8-10-21(19(26)12-17)33-18-13-31-25(4,5)32-14-18/h7-12,18H,13-14H2,1-5H3
• InChIKey: BJRGZZQVNHFTTG-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 55.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 1-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of 1-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 157370264) is 1-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for 1-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for 1-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OC4COC(C)(C)OC4)c(F)c3)C2=S)cc1C.

What is the InChIKey of 1-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is BJRGZZQVNHFTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4S/c1-15-11-16(7-9-20(15)27-6)28-22(30)24(2,3)29(23(28)34)17-8-10-21(19(26)12-17)33-18-13-31-25(4,5)32-14-18/h7-12,18H,13-14H2,1-5H3.

What are the key properties of 1-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

1-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 483.57 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 157370264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).