[3-(piperidine-1-carbothioyl)phenyl] benzoate

C19H19NO2S — CID 799898

IUPAC[3-(piperidine-1-carbothioyl)phenyl] benzoate
SMILESO=C(Oc1cccc(C(=S)N2CCCCC2)c1)c1ccccc1
InChIInChI=1S/C19H19NO2S/c21-19(15-8-3-1-4-9-15)22-17-11-7-10-16(14-17)18(23)20-12-5-2-6-13-20/h1,3-4,7-11,14H,2,5-6,12-13H2
InChIKeyPGUYKLLTACSXML-UHFFFAOYSA-N
MW325.43 g/mol
LogP4.07
Rot. Bonds3

About [3-(piperidine-1-carbothioyl)phenyl] benzoate

[3-(piperidine-1-carbothioyl)phenyl] benzoate (PubChem CID 799898) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is [3-(piperidine-1-carbothioyl)phenyl] benzoate.

Molecular Properties

Compound Name[3-(piperidine-1-carbothioyl)phenyl] benzoate
PubChem CID799898
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name[3-(piperidine-1-carbothioyl)phenyl] benzoate
SMILESO=C(Oc1cccc(C(=S)N2CCCCC2)c1)c1ccccc1
InChIInChI=1S/C19H19NO2S/c21-19(15-8-3-1-4-9-15)22-17-11-7-10-16(14-17)18(23)20-12-5-2-6-13-20/h1,3-4,7-11,14H,2,5-6,12-13H2
InChIKeyPGUYKLLTACSXML-UHFFFAOYSA-N
XLogP4.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(piperidine-1-carbothioyl)phenyl] benzoate?
The IUPAC name of [3-(piperidine-1-carbothioyl)phenyl] benzoate (CID 799898) is [3-(piperidine-1-carbothioyl)phenyl] benzoate.
What is the SMILES notation for [3-(piperidine-1-carbothioyl)phenyl] benzoate?
The canonical SMILES for [3-(piperidine-1-carbothioyl)phenyl] benzoate is O=C(Oc1cccc(C(=S)N2CCCCC2)c1)c1ccccc1.
What is the InChIKey of [3-(piperidine-1-carbothioyl)phenyl] benzoate?
The InChIKey is PGUYKLLTACSXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c21-19(15-8-3-1-4-9-15)22-17-11-7-10-16(14-17)18(23)20-12-5-2-6-13-20/h1,3-4,7-11,14H,2,5-6,12-13H2.
What are the key properties of [3-(piperidine-1-carbothioyl)phenyl] benzoate?
[3-(piperidine-1-carbothioyl)phenyl] benzoate has a molecular weight of 325.43 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(piperidine-1-carbothioyl)phenyl] benzoate is sourced from PubChem (CID 799898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).