[2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate

C20H22FN3OS — CID 9422915

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
SMILESO=C(CS/C(=N/c1ccccc1)N1CCCCC1)Nc1cccc(F)c1
InChIInChI=1S/C20H22FN3OS/c21-16-8-7-11-18(14-16)22-19(25)15-26-20(24-12-5-2-6-13-24)23-17-9-3-1-4-10-17/h1,3-4,7-11,14H,2,5-6,12-13,15H2,(H,22,25)/b23-20+
InChIKeyVZYHEZZYPGGBRG-BSYVCWPDSA-N
MW371.48 g/mol
LogP4.67
Rot. Bonds4

About [2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate

[2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate (PubChem CID 9422915) has the molecular formula C20H22FN3OS and a molecular weight of 371.48 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
PubChem CID9422915
Molecular FormulaC20H22FN3OS
Molecular Weight371.48 g/mol
Exact Mass371.15
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
SMILESO=C(CS/C(=N/c1ccccc1)N1CCCCC1)Nc1cccc(F)c1
InChIInChI=1S/C20H22FN3OS/c21-16-8-7-11-18(14-16)22-19(25)15-26-20(24-12-5-2-6-13-24)23-17-9-3-1-4-10-17/h1,3-4,7-11,14H,2,5-6,12-13,15H2,(H,22,25)/b23-20+
InChIKeyVZYHEZZYPGGBRG-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'}

Analyze [2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9423322
[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-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9422848
2-oxopropyl N-phenylazepane-1-carboximidothioate
CID 9458490
N-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 6469622
[2-(furan-2-ylmethylamino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9458136
[2-(4-acetylanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate
CID 9423205
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate
CID 9456659
[2-(4-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazine-1-carboximidothioate
CID 9423716
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]azanium
CID 2448759
[2-(3-methylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate
CID 9456986

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate (CID 9422915) is [2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate is O=C(CS/C(=N/c1ccccc1)N1CCCCC1)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate?
The InChIKey is VZYHEZZYPGGBRG-BSYVCWPDSA-N. The full InChI is InChI=1S/C20H22FN3OS/c21-16-8-7-11-18(14-16)22-19(25)15-26-20(24-12-5-2-6-13-24)23-17-9-3-1-4-10-17/h1,3-4,7-11,14H,2,5-6,12-13,15H2,(H,22,25)/b23-20+.
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate?
[2-(3-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-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate is sourced from PubChem (CID 9422915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).