4-oxo-N-(2-phenylethyl)piperidine-1-carbothioamide

C14H18N2OS — CID 2445240

IUPAC4-oxo-N-(2-phenylethyl)piperidine-1-carbothioamide
SMILESO=C1CCN(C(=S)NCCc2ccccc2)CC1
InChIInChI=1S/C14H18N2OS/c17-13-7-10-16(11-8-13)14(18)15-9-6-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,15,18)
InChIKeyJVNPMBLPYFTAFY-UHFFFAOYSA-N
MW262.38 g/mol
LogP1.77
Rot. Bonds3

About 4-oxo-N-(2-phenylethyl)piperidine-1-carbothioamide

4-oxo-N-(2-phenylethyl)piperidine-1-carbothioamide (PubChem CID 2445240) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 4-oxo-N-(2-phenylethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-oxo-N-(2-phenylethyl)piperidine-1-carbothioamide
PubChem CID2445240
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name4-oxo-N-(2-phenylethyl)piperidine-1-carbothioamide
SMILESO=C1CCN(C(=S)NCCc2ccccc2)CC1
InChIInChI=1S/C14H18N2OS/c17-13-7-10-16(11-8-13)14(18)15-9-6-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,15,18)
InChIKeyJVNPMBLPYFTAFY-UHFFFAOYSA-N
XLogP1.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-oxo-N-(2-phenylethyl)piperidine-1-carbothioamide?
The IUPAC name of 4-oxo-N-(2-phenylethyl)piperidine-1-carbothioamide (CID 2445240) is 4-oxo-N-(2-phenylethyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-oxo-N-(2-phenylethyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-oxo-N-(2-phenylethyl)piperidine-1-carbothioamide is O=C1CCN(C(=S)NCCc2ccccc2)CC1.
What is the InChIKey of 4-oxo-N-(2-phenylethyl)piperidine-1-carbothioamide?
The InChIKey is JVNPMBLPYFTAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c17-13-7-10-16(11-8-13)14(18)15-9-6-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,15,18).
What are the key properties of 4-oxo-N-(2-phenylethyl)piperidine-1-carbothioamide?
4-oxo-N-(2-phenylethyl)piperidine-1-carbothioamide has a molecular weight of 262.38 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(2-phenylethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 2445240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).