ethyl 1-(phenylcarbamothioyl)piperidine-4-carboxylate

C15H20N2O2S — CID 785474

IUPACethyl 1-(phenylcarbamothioyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C15H20N2O2S/c1-2-19-14(18)12-8-10-17(11-9-12)15(20)16-13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H,16,20)
InChIKeyDDRAOTMSVZTIIM-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.66
Rot. Bonds3

About ethyl 1-(phenylcarbamothioyl)piperidine-4-carboxylate

ethyl 1-(phenylcarbamothioyl)piperidine-4-carboxylate (PubChem CID 785474) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is ethyl 1-(phenylcarbamothioyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(phenylcarbamothioyl)piperidine-4-carboxylate
PubChem CID785474
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Nameethyl 1-(phenylcarbamothioyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C15H20N2O2S/c1-2-19-14(18)12-8-10-17(11-9-12)15(20)16-13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H,16,20)
InChIKeyDDRAOTMSVZTIIM-UHFFFAOYSA-N
XLogP2.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.66
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

Ethyl 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 2973554
Ethyl 1-[(4-methylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 859070
Methyl 1-(anilinocarbonyl)-4-piperidinecarboxylate
CID 894806
Ethyl 1-[(2,3-dimethylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 972763
Ethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 1213439
Ethyl 1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 4662250
3-methyl-N-((4-(morpholinomethyl)phenyl)carbamothioyl)butanamide
CID 929856
1-m-Tolylthiocarbamoyl-piperidine-4-carboxylic acid ethyl ester
CID 694121
Ethyl 4-({[4-({[4-(ethoxycarbonyl)piperidin-1-yl]carbonyl}amino)phenyl]amino}carbonyl)piperidine-1-carboxylate
CID 3240420
1-(Phenylcarbamoyl)piperidine-4-carboxylic acid
CID 2113075
Ethyl 1-[(4-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701830
Ethyl 1-[3-oxo-3-(phenylamino)propyl]piperidine-4-carboxylate
CID 739985

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(phenylcarbamothioyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(phenylcarbamothioyl)piperidine-4-carboxylate (CID 785474) is ethyl 1-(phenylcarbamothioyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(phenylcarbamothioyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(phenylcarbamothioyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=S)Nc2ccccc2)CC1.
What is the InChIKey of ethyl 1-(phenylcarbamothioyl)piperidine-4-carboxylate?
The InChIKey is DDRAOTMSVZTIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-2-19-14(18)12-8-10-17(11-9-12)15(20)16-13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H,16,20).
What are the key properties of ethyl 1-(phenylcarbamothioyl)piperidine-4-carboxylate?
ethyl 1-(phenylcarbamothioyl)piperidine-4-carboxylate has a molecular weight of 292.40 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(phenylcarbamothioyl)piperidine-4-carboxylate is sourced from PubChem (CID 785474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).