ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate

C17H24N2O3S — CID 701838

IUPACethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)Nc2ccc(OCC)cc2)CC1
InChIInChI=1S/C17H24N2O3S/c1-3-21-15-7-5-14(6-8-15)18-17(23)19-11-9-13(10-12-19)16(20)22-4-2/h5-8,13H,3-4,9-12H2,1-2H3,(H,18,23)
InChIKeyZPWBSEKIXLZEIH-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.06
Rot. Bonds5

About ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate

ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate (PubChem CID 701838) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
PubChem CID701838
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Nameethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)Nc2ccc(OCC)cc2)CC1
InChIInChI=1S/C17H24N2O3S/c1-3-21-15-7-5-14(6-8-15)18-17(23)19-11-9-13(10-12-19)16(20)22-4-2/h5-8,13H,3-4,9-12H2,1-2H3,(H,18,23)
InChIKeyZPWBSEKIXLZEIH-UHFFFAOYSA-N
XLogP3.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate 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

ethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 1213439
ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2946996
1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 9238778
N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide
CID 24792304
ethyl 1-[(4-oxo-3H-quinazolin-6-yl)carbamothioyl]piperidine-4-carboxylate
CID 135466781
[2-(4-ethoxyanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 7717429
1-[(4-ethoxyphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 1299846
ethyl 1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-3-carboxylate
CID 3430005
ethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231092
ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231062
ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931548
ethyl 1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperidine-4-carboxylate
CID 54837905

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate (CID 701838) is ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=S)Nc2ccc(OCC)cc2)CC1.
What is the InChIKey of ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate?
The InChIKey is ZPWBSEKIXLZEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-3-21-15-7-5-14(6-8-15)18-17(23)19-11-9-13(10-12-19)16(20)22-4-2/h5-8,13H,3-4,9-12H2,1-2H3,(H,18,23).
What are the key properties of ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate?
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate has a molecular weight of 336.46 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 701838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).