4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide

C20H23FN2S — CID 17298095

IUPAC4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
SMILESFc1ccc(CNC(=S)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H23FN2S/c21-19-8-6-18(7-9-19)15-22-20(24)23-12-10-17(11-13-23)14-16-4-2-1-3-5-16/h1-9,17H,10-15H2,(H,22,24)
InChIKeyXEJUOZMWURUGBN-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.15
Rot. Bonds4

About 4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide

4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide (PubChem CID 17298095) has the molecular formula C20H23FN2S and a molecular weight of 342.48 g/mol. Its IUPAC name is 4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
PubChem CID17298095
Molecular FormulaC20H23FN2S
Molecular Weight342.48 g/mol
Exact Mass342.16
IUPAC Name4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
SMILESFc1ccc(CNC(=S)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H23FN2S/c21-19-8-6-18(7-9-19)15-22-20(24)23-12-10-17(11-13-23)14-16-4-2-1-3-5-16/h1-9,17H,10-15H2,(H,22,24)
InChIKeyXEJUOZMWURUGBN-UHFFFAOYSA-N
XLogP4.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-3-oxopropanamide
CID 108946418
1-(4-benzylpiperidine-1-carbonyl)-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 108975819
1-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]ethanone
CID 108997744
N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 19653683
N-benzyl-4-methylpiperidine-1-carbothioamide
CID 19653857
4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide
CID 19654179
5-[(4-benzylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 42850910
4-benzyl-N-(2,4,5-trichlorophenyl)piperidine-1-carbothioamide
CID 134103063
6-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]pyridazine-3-carboxamide
CID 121028384
4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide
CID 3383275
4-[(4-fluorophenyl)methyl]-1-phenylsulfanylpiperidine
CID 88652674
(4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724671

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide (CID 17298095) is 4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide is Fc1ccc(CNC(=S)N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide?
The InChIKey is XEJUOZMWURUGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2S/c21-19-8-6-18(7-9-19)15-22-20(24)23-12-10-17(11-13-23)14-16-4-2-1-3-5-16/h1-9,17H,10-15H2,(H,22,24).
What are the key properties of 4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide?
4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide has a molecular weight of 342.48 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide is sourced from PubChem (CID 17298095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).