S-cyclopropylthiohydroxylamine;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C24H26N4O2S — CID 144841052

About S-cyclopropylthiohydroxylamine;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

S-cyclopropylthiohydroxylamine;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 144841052) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is S-cyclopropylthiohydroxylamine;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: S-cyclopropylthiohydroxylamine;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• PubChem CID: 144841052
• Molecular Formula: C24H26N4O2S
• Molecular Weight: 434.57 g/mol
• Exact Mass: 434.18
• IUPAC Name: S-cyclopropylthiohydroxylamine;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4)no2)cc1C#N.NSC1CC1
• InChI: InChI=1S/C21H19N3O2.C3H7NS/c1-13(2)25-19-10-9-15(11-16(19)12-22)21-23-20(24-26-21)18-8-4-6-14-5-3-7-17(14)18;4-5-3-1-2-3/h4,6,8-11,13H,3,5,7H2,1-2H3;3H,1-2,4H2
• InChIKey: WIFXFUJOADMWJC-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 97.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.57
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-cyclopropylthiohydroxylamine;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The IUPAC name of S-cyclopropylthiohydroxylamine;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 144841052) is S-cyclopropylthiohydroxylamine;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

What is the SMILES notation for S-cyclopropylthiohydroxylamine;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The canonical SMILES for S-cyclopropylthiohydroxylamine;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4)no2)cc1C#N.NSC1CC1.

What is the InChIKey of S-cyclopropylthiohydroxylamine;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The InChIKey is WIFXFUJOADMWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2.C3H7NS/c1-13(2)25-19-10-9-15(11-16(19)12-22)21-23-20(24-26-21)18-8-4-6-14-5-3-7-17(14)18;4-5-3-1-2-3/h4,6,8-11,13H,3,5,7H2,1-2H3;3H,1-2,4H2.

What are the key properties of S-cyclopropylthiohydroxylamine;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

S-cyclopropylthiohydroxylamine;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 434.57 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-cyclopropylthiohydroxylamine;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 144841052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).