ethyl 1-[(3-methylphenyl)carbamothioyl]piperidine-4-carboxylate

C16H22N2O2S — CID 694121

IUPACethyl 1-[(3-methylphenyl)carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)Nc2cccc(C)c2)CC1
InChIInChI=1S/C16H22N2O2S/c1-3-20-15(19)13-7-9-18(10-8-13)16(21)17-14-6-4-5-12(2)11-14/h4-6,11,13H,3,7-10H2,1-2H3,(H,17,21)
InChIKeyVYXIFHVFUDJZER-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.97
Rot. Bonds3

About ethyl 1-[(3-methylphenyl)carbamothioyl]piperidine-4-carboxylate

ethyl 1-[(3-methylphenyl)carbamothioyl]piperidine-4-carboxylate (PubChem CID 694121) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is ethyl 1-[(3-methylphenyl)carbamothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-methylphenyl)carbamothioyl]piperidine-4-carboxylate
PubChem CID694121
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Nameethyl 1-[(3-methylphenyl)carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)Nc2cccc(C)c2)CC1
InChIInChI=1S/C16H22N2O2S/c1-3-20-15(19)13-7-9-18(10-8-13)16(21)17-14-6-4-5-12(2)11-14/h4-6,11,13H,3,7-10H2,1-2H3,(H,17,21)
InChIKeyVYXIFHVFUDJZER-UHFFFAOYSA-N
XLogP2.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-methylphenyl)carbamothioyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3-methylphenyl)carbamothioyl]piperidine-4-carboxylate (CID 694121) is ethyl 1-[(3-methylphenyl)carbamothioyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-methylphenyl)carbamothioyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-methylphenyl)carbamothioyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=S)Nc2cccc(C)c2)CC1.
What is the InChIKey of ethyl 1-[(3-methylphenyl)carbamothioyl]piperidine-4-carboxylate?
The InChIKey is VYXIFHVFUDJZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-3-20-15(19)13-7-9-18(10-8-13)16(21)17-14-6-4-5-12(2)11-14/h4-6,11,13H,3,7-10H2,1-2H3,(H,17,21).
What are the key properties of ethyl 1-[(3-methylphenyl)carbamothioyl]piperidine-4-carboxylate?
ethyl 1-[(3-methylphenyl)carbamothioyl]piperidine-4-carboxylate has a molecular weight of 306.43 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-methylphenyl)carbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 694121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).