S-[3-[1-[6-chloro-2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]ethenylamino]phenyl]thiohydroxylamine

C23H23ClF2N4S — CID 169264086

About S-[3-[1-[6-chloro-2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]ethenylamino]phenyl]thiohydroxylamine

S-[3-[1-[6-chloro-2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]ethenylamino]phenyl]thiohydroxylamine (PubChem CID 169264086) has the molecular formula C23H23ClF2N4S and a molecular weight of 460.98 g/mol. Its IUPAC name is S-[3-[1-[6-chloro-2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]ethenylamino]phenyl]thiohydroxylamine.

Molecular Properties

• Compound Name: S-[3-[1-[6-chloro-2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]ethenylamino]phenyl]thiohydroxylamine
• PubChem CID: 169264086
• Molecular Formula: C23H23ClF2N4S
• Molecular Weight: 460.98 g/mol
• Exact Mass: 460.13
• IUPAC Name: S-[3-[1-[6-chloro-2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]ethenylamino]phenyl]thiohydroxylamine
• SMILES: C=C(Nc1cccc(SN)c1)c1cc2cc(Cl)ccc2nc1N1CCCC(F)(F)CC1
• InChI: InChI=1S/C23H23ClF2N4S/c1-15(28-18-4-2-5-19(14-18)31-27)20-13-16-12-17(24)6-7-21(16)29-22(20)30-10-3-8-23(25,26)9-11-30/h2,4-7,12-14,28H,1,3,8-11,27H2
• InChIKey: YITUHEZFCUHDBV-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 54.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.98
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[3-[1-[6-chloro-2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]ethenylamino]phenyl]thiohydroxylamine?

The IUPAC name of S-[3-[1-[6-chloro-2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]ethenylamino]phenyl]thiohydroxylamine (CID 169264086) is S-[3-[1-[6-chloro-2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]ethenylamino]phenyl]thiohydroxylamine.

What is the SMILES notation for S-[3-[1-[6-chloro-2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]ethenylamino]phenyl]thiohydroxylamine?

The canonical SMILES for S-[3-[1-[6-chloro-2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]ethenylamino]phenyl]thiohydroxylamine is C=C(Nc1cccc(SN)c1)c1cc2cc(Cl)ccc2nc1N1CCCC(F)(F)CC1.

What is the InChIKey of S-[3-[1-[6-chloro-2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]ethenylamino]phenyl]thiohydroxylamine?

The InChIKey is YITUHEZFCUHDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N4S/c1-15(28-18-4-2-5-19(14-18)31-27)20-13-16-12-17(24)6-7-21(16)29-22(20)30-10-3-8-23(25,26)9-11-30/h2,4-7,12-14,28H,1,3,8-11,27H2.

What are the key properties of S-[3-[1-[6-chloro-2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]ethenylamino]phenyl]thiohydroxylamine?

S-[3-[1-[6-chloro-2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]ethenylamino]phenyl]thiohydroxylamine has a molecular weight of 460.98 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for S-[3-[1-[6-chloro-2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]ethenylamino]phenyl]thiohydroxylamine is sourced from PubChem (CID 169264086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).