1-(4-fluorophenyl)sulfonylpiperidine-4-carbothioamide

C12H15FN2O2S2 — CID 39426242

IUPAC1-(4-fluorophenyl)sulfonylpiperidine-4-carbothioamide
SMILESNC(=S)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C12H15FN2O2S2/c13-10-1-3-11(4-2-10)19(16,17)15-7-5-9(6-8-15)12(14)18/h1-4,9H,5-8H2,(H2,14,18)
InChIKeyZSTAFMDFDYFWDF-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.51
Rot. Bonds3

About 1-(4-fluorophenyl)sulfonylpiperidine-4-carbothioamide

1-(4-fluorophenyl)sulfonylpiperidine-4-carbothioamide (PubChem CID 39426242) has the molecular formula C12H15FN2O2S2 and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonylpiperidine-4-carbothioamide
PubChem CID39426242
Molecular FormulaC12H15FN2O2S2
Molecular Weight302.40 g/mol
Exact Mass302.06
IUPAC Name1-(4-fluorophenyl)sulfonylpiperidine-4-carbothioamide
SMILESNC(=S)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C12H15FN2O2S2/c13-10-1-3-11(4-2-10)19(16,17)15-7-5-9(6-8-15)12(14)18/h1-4,9H,5-8H2,(H2,14,18)
InChIKeyZSTAFMDFDYFWDF-UHFFFAOYSA-N
XLogP1.51
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 93083334
(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 778314
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanethioamide
CID 63336604
1-(4-fluorophenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]piperidine-4-carboxamide
CID 26202360
1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methylbutan-2-yl]piperidine-4-carboxamide
CID 26202361
(4-fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
N,N-diethyl-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 1090954
1-(4-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 62067673
1-(4-fluorophenyl)sulfonyl-4-piperidin-1-ium-4-ylpiperidine
CID 7175888
O-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]hydroxylamine
CID 39390371
1-(4-sulfamoylphenyl)sulfonylpiperidine-4-carboxamide
CID 3137783
[2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739790

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonylpiperidine-4-carbothioamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonylpiperidine-4-carbothioamide (CID 39426242) is 1-(4-fluorophenyl)sulfonylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonylpiperidine-4-carbothioamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonylpiperidine-4-carbothioamide is NC(=S)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonylpiperidine-4-carbothioamide?
The InChIKey is ZSTAFMDFDYFWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S2/c13-10-1-3-11(4-2-10)19(16,17)15-7-5-9(6-8-15)12(14)18/h1-4,9H,5-8H2,(H2,14,18).
What are the key properties of 1-(4-fluorophenyl)sulfonylpiperidine-4-carbothioamide?
1-(4-fluorophenyl)sulfonylpiperidine-4-carbothioamide has a molecular weight of 302.40 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonylpiperidine-4-carbothioamide is sourced from PubChem (CID 39426242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).