ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]-4-methylpiperidine-4-carboxylate

C17H23ClN2O2S — CID 59347494

IUPACethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(/C(=N/c2ccc(Cl)cc2)SC)CC1
InChIInChI=1S/C17H23ClN2O2S/c1-4-22-15(21)17(2)9-11-20(12-10-17)16(23-3)19-14-7-5-13(18)6-8-14/h5-8H,4,9-12H2,1-3H3/b19-16-
InChIKeyKPVISPKELNYMKZ-MNDPQUGUSA-N
MW354.90 g/mol
LogP4.36
Rot. Bonds3

About ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]-4-methylpiperidine-4-carboxylate

ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]-4-methylpiperidine-4-carboxylate (PubChem CID 59347494) has the molecular formula C17H23ClN2O2S and a molecular weight of 354.90 g/mol. Its IUPAC name is ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]-4-methylpiperidine-4-carboxylate
PubChem CID59347494
Molecular FormulaC17H23ClN2O2S
Molecular Weight354.90 g/mol
Exact Mass354.12
IUPAC Nameethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(/C(=N/c2ccc(Cl)cc2)SC)CC1
InChIInChI=1S/C17H23ClN2O2S/c1-4-22-15(21)17(2)9-11-20(12-10-17)16(23-3)19-14-7-5-13(18)6-8-14/h5-8H,4,9-12H2,1-3H3/b19-16-
InChIKeyKPVISPKELNYMKZ-MNDPQUGUSA-N
XLogP4.36
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.90
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]-4-methylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]-4-methylpiperidine-4-carboxylate (CID 59347494) is ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]-4-methylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]-4-methylpiperidine-4-carboxylate is CCOC(=O)C1(C)CCN(/C(=N/c2ccc(Cl)cc2)SC)CC1.
What is the InChIKey of ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]-4-methylpiperidine-4-carboxylate?
The InChIKey is KPVISPKELNYMKZ-MNDPQUGUSA-N. The full InChI is InChI=1S/C17H23ClN2O2S/c1-4-22-15(21)17(2)9-11-20(12-10-17)16(23-3)19-14-7-5-13(18)6-8-14/h5-8H,4,9-12H2,1-3H3/b19-16-.
What are the key properties of ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]-4-methylpiperidine-4-carboxylate?
ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]-4-methylpiperidine-4-carboxylate has a molecular weight of 354.90 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 59347494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).