ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate

C16H19F3N2O2S — CID 2727981

IUPACethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C16H19F3N2O2S/c1-2-23-14(22)11-7-9-21(10-8-11)15(24)20-13-6-4-3-5-12(13)16(17,18)19/h3-6,11H,2,7-10H2,1H3,(H,20,24)
InChIKeyFTRZWQZPNBQXDR-UHFFFAOYSA-N
MW360.40 g/mol
LogP3.68
Rot. Bonds3

About ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate

ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate (PubChem CID 2727981) has the molecular formula C16H19F3N2O2S and a molecular weight of 360.40 g/mol. Its IUPAC name is ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
PubChem CID2727981
Molecular FormulaC16H19F3N2O2S
Molecular Weight360.40 g/mol
Exact Mass360.11
IUPAC Nameethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C16H19F3N2O2S/c1-2-23-14(22)11-7-9-21(10-8-11)15(24)20-13-6-4-3-5-12(13)16(17,18)19/h3-6,11H,2,7-10H2,1H3,(H,20,24)
InChIKeyFTRZWQZPNBQXDR-UHFFFAOYSA-N
XLogP3.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.68
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

1-acetyl-N-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 6470827
ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730817
ethyl 1-[(2-hydroxyphenyl)carbamoyl]piperidine-4-carboxylate
CID 108871379
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
ethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231059
ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2946996
ethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 1213439
ethyl 1-(trifluoromethylcarbamoyl)piperidine-4-carboxylate
CID 108865828
ethyl 1-[2-[4-methyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxylate
CID 55477689
ethyl 1-[3-(2-chlorophenyl)propanoylcarbamothioyl]piperidine-4-carboxylate
CID 17231108
ethyl 1-[2-(2-bromoanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108504290
ethyl 1-[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156381

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate (CID 2727981) is ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate?
The InChIKey is FTRZWQZPNBQXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O2S/c1-2-23-14(22)11-7-9-21(10-8-11)15(24)20-13-6-4-3-5-12(13)16(17,18)19/h3-6,11H,2,7-10H2,1H3,(H,20,24).
What are the key properties of ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate?
ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate has a molecular weight of 360.40 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 2727981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).