[2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate

C20H22FN3OS — CID 9423322

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
SMILESO=C(CS/C(=N/c1ccccc1)N1CCCCC1)Nc1ccc(F)cc1
InChIInChI=1S/C20H22FN3OS/c21-16-9-11-18(12-10-16)22-19(25)15-26-20(24-13-5-2-6-14-24)23-17-7-3-1-4-8-17/h1,3-4,7-12H,2,5-6,13-15H2,(H,22,25)/b23-20+
InChIKeyGQEYFVZBBSYMQB-BSYVCWPDSA-N
MW371.48 g/mol
LogP4.67
Rot. Bonds4

About [2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate

[2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate (PubChem CID 9423322) has the molecular formula C20H22FN3OS and a molecular weight of 371.48 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
PubChem CID9423322
Molecular FormulaC20H22FN3OS
Molecular Weight371.48 g/mol
Exact Mass371.15
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
SMILESO=C(CS/C(=N/c1ccccc1)N1CCCCC1)Nc1ccc(F)cc1
InChIInChI=1S/C20H22FN3OS/c21-16-9-11-18(12-10-16)22-19(25)15-26-20(24-13-5-2-6-14-24)23-17-7-3-1-4-8-17/h1,3-4,7-12H,2,5-6,13-15H2,(H,22,25)/b23-20+
InChIKeyGQEYFVZBBSYMQB-BSYVCWPDSA-N
XLogP4.67
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422915
[2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9458349
[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9423360
[2-(4-acetylanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate
CID 9423205
2-oxopropyl N-phenylazepane-1-carboximidothioate
CID 9458490
[2-(4-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazine-1-carboximidothioate
CID 9423716
[2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9422848
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422698
[2-(furan-2-ylmethylamino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9458136
[2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate
CID 9457367
N-(4-fluorophenyl)-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]sulfanylacetamide
CID 20902462
(NZ)-N-[(2,6-difluorophenyl)-(4-fluoroanilino)methylidene]-N'-phenylazepane-1-carboximidamide
CID 87976890

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate (CID 9423322) is [2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate is O=C(CS/C(=N/c1ccccc1)N1CCCCC1)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate?
The InChIKey is GQEYFVZBBSYMQB-BSYVCWPDSA-N. The full InChI is InChI=1S/C20H22FN3OS/c21-16-9-11-18(12-10-16)22-19(25)15-26-20(24-13-5-2-6-14-24)23-17-7-3-1-4-8-17/h1,3-4,7-12H,2,5-6,13-15H2,(H,22,25)/b23-20+.
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate?
[2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate has a molecular weight of 371.48 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate is sourced from PubChem (CID 9423322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).