S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine

C22H31N3OS2 — CID 169263598

About S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine

S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine (PubChem CID 169263598) has the molecular formula C22H31N3OS2 and a molecular weight of 417.64 g/mol. Its IUPAC name is S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine.

Molecular Properties

• Compound Name: S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine
• PubChem CID: 169263598
• Molecular Formula: C22H31N3OS2
• Molecular Weight: 417.64 g/mol
• Exact Mass: 417.19
• IUPAC Name: S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine
• SMILES: CC(C)CC1(Nc2ccc(-c3cnc(C4CCCCC4)s3)c(SN)c2)COC1
• InChI: InChI=1S/C22H31N3OS2/c1-15(2)11-22(13-26-14-22)25-17-8-9-18(19(10-17)28-23)20-12-24-21(27-20)16-6-4-3-5-7-16/h8-10,12,15-16,25H,3-7,11,13-14,23H2,1-2H3
• InChIKey: HJAUHZJJSFXAFG-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 60.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.64
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine?

The IUPAC name of S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine (CID 169263598) is S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine.

What is the SMILES notation for S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine?

The canonical SMILES for S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine is CC(C)CC1(Nc2ccc(-c3cnc(C4CCCCC4)s3)c(SN)c2)COC1.

What is the InChIKey of S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine?

The InChIKey is HJAUHZJJSFXAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3OS2/c1-15(2)11-22(13-26-14-22)25-17-8-9-18(19(10-17)28-23)20-12-24-21(27-20)16-6-4-3-5-7-16/h8-10,12,15-16,25H,3-7,11,13-14,23H2,1-2H3.

What are the key properties of S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine?

S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine has a molecular weight of 417.64 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine is sourced from PubChem (CID 169263598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).