ethyl 4-[(3-methylpiperidine-1-carbothioyl)amino]benzoate

C16H22N2O2S — CID 2946670

IUPACethyl 4-[(3-methylpiperidine-1-carbothioyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCCC(C)C2)cc1
InChIInChI=1S/C16H22N2O2S/c1-3-20-15(19)13-6-8-14(9-7-13)17-16(21)18-10-4-5-12(2)11-18/h6-9,12H,3-5,10-11H2,1-2H3,(H,17,21)
InChIKeyGCNKZQKBQCFFNG-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.29
Rot. Bonds3

About ethyl 4-[(3-methylpiperidine-1-carbothioyl)amino]benzoate

ethyl 4-[(3-methylpiperidine-1-carbothioyl)amino]benzoate (PubChem CID 2946670) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is ethyl 4-[(3-methylpiperidine-1-carbothioyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-methylpiperidine-1-carbothioyl)amino]benzoate
PubChem CID2946670
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Nameethyl 4-[(3-methylpiperidine-1-carbothioyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCCC(C)C2)cc1
InChIInChI=1S/C16H22N2O2S/c1-3-20-15(19)13-6-8-14(9-7-13)17-16(21)18-10-4-5-12(2)11-18/h6-9,12H,3-5,10-11H2,1-2H3,(H,17,21)
InChIKeyGCNKZQKBQCFFNG-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
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 4-[(3-methylpiperidine-1-carbothioyl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-methylpiperidine-1-carbothioyl)amino]benzoate (CID 2946670) is ethyl 4-[(3-methylpiperidine-1-carbothioyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-methylpiperidine-1-carbothioyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-methylpiperidine-1-carbothioyl)amino]benzoate is CCOC(=O)c1ccc(NC(=S)N2CCCC(C)C2)cc1.
What is the InChIKey of ethyl 4-[(3-methylpiperidine-1-carbothioyl)amino]benzoate?
The InChIKey is GCNKZQKBQCFFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-3-20-15(19)13-6-8-14(9-7-13)17-16(21)18-10-4-5-12(2)11-18/h6-9,12H,3-5,10-11H2,1-2H3,(H,17,21).
What are the key properties of ethyl 4-[(3-methylpiperidine-1-carbothioyl)amino]benzoate?
ethyl 4-[(3-methylpiperidine-1-carbothioyl)amino]benzoate has a molecular weight of 306.43 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methylpiperidine-1-carbothioyl)amino]benzoate is sourced from PubChem (CID 2946670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).