3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one

C₂₈H₂₇N₃O₂S — CID 158224556

About 3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one

3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 158224556) has the molecular formula C₂₈H₂₇N₃O₂S and a molecular weight of 469.61 g/mol. Its IUPAC name is 3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: 3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 158224556
• Molecular Formula: C₂₈H₂₇N₃O₂S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.18
• IUPAC Name: 3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(-c4ccc(OC(C)C)cc4)cc3)C2=S)cc1C
• InChI: InChI=1S/C28H27N3O2S/c1-18(2)33-24-14-9-21(10-15-24)20-7-11-22(12-8-20)31-27(34)30(26(32)28(31,4)5)23-13-16-25(29-6)19(3)17-23/h7-18H,1-5H3
• InChIKey: JYFBEHSQYAEXGO-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 37.14 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
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 3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of 3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one (CID 158224556) is 3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for 3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for 3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(-c4ccc(OC(C)C)cc4)cc3)C2=S)cc1C.

What is the InChIKey of 3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one?

The InChIKey is JYFBEHSQYAEXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2S/c1-18(2)33-24-14-9-21(10-15-24)20-7-11-22(12-8-20)31-27(34)30(26(32)28(31,4)5)23-13-16-25(29-6)19(3)17-23/h7-18H,1-5H3.

What are the key properties of 3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one?

3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 469.61 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 158224556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158224556 — identifiers, structure, computed properties (public domain)

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