3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

C₂₅H₂₄N₄O₂S — CID 153212619

About 3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 153212619) has the molecular formula C₂₅H₂₄N₄O₂S and a molecular weight of 444.56 g/mol. Its IUPAC name is 3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: 3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 153212619
• Molecular Formula: C₂₅H₂₄N₄O₂S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.16
• IUPAC Name: 3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc4ccncc4c3)C2=S)cc1C
• InChI: InChI=1S/C25H24N4O2S/c1-17-14-20(7-9-22(17)26-4)29-23(30)25(2,3)28(24(29)32)12-5-13-31-21-8-6-18-10-11-27-16-19(18)15-21/h6-11,14-16H,5,12-13H2,1-3H3
• InChIKey: WMCDTCFWOUTULH-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 50.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
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 3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of 3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 153212619) is 3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for 3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for 3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc4ccncc4c3)C2=S)cc1C.

What is the InChIKey of 3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is WMCDTCFWOUTULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-17-14-20(7-9-22(17)26-4)29-23(30)25(2,3)28(24(29)32)12-5-13-31-21-8-6-18-10-11-27-16-19(18)15-21/h6-11,14-16H,5,12-13H2,1-3H3.

What are the key properties of 3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 444.56 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 153212619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153212619 — identifiers, structure, computed properties (public domain)

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