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

C23H23ClF2N4S — CID 169264086

IUPACS-[3-[1-[6-chloro-2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]ethenylamino]phenyl]thiohydroxylamine
SMILESC=C(Nc1cccc(SN)c1)c1cc2cc(Cl)ccc2nc1N1CCCC(F)(F)CC1
InChIInChI=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
InChIKeyYITUHEZFCUHDBV-UHFFFAOYSA-N
MW460.98 g/mol
LogP6.56
Rot. Bonds5

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 NameS-[3-[1-[6-chloro-2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]ethenylamino]phenyl]thiohydroxylamine
PubChem CID169264086
Molecular FormulaC23H23ClF2N4S
Molecular Weight460.98 g/mol
Exact Mass460.13
IUPAC NameS-[3-[1-[6-chloro-2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]ethenylamino]phenyl]thiohydroxylamine
SMILESC=C(Nc1cccc(SN)c1)c1cc2cc(Cl)ccc2nc1N1CCCC(F)(F)CC1
InChIInChI=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
InChIKeyYITUHEZFCUHDBV-UHFFFAOYSA-N
XLogP6.56
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.98
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).