N-benzyl-4-oxopiperidine-1-carbothioamide

C13H16N2OS — CID 2109989

IUPACN-benzyl-4-oxopiperidine-1-carbothioamide
SMILESO=C1CCN(C(=S)NCc2ccccc2)CC1
InChIInChI=1S/C13H16N2OS/c16-12-6-8-15(9-7-12)13(17)14-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,17)
InChIKeyVBDZOXBMLPPPGR-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.73
Rot. Bonds2

About N-benzyl-4-oxopiperidine-1-carbothioamide

N-benzyl-4-oxopiperidine-1-carbothioamide (PubChem CID 2109989) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is N-benzyl-4-oxopiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-4-oxopiperidine-1-carbothioamide
PubChem CID2109989
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC NameN-benzyl-4-oxopiperidine-1-carbothioamide
SMILESO=C1CCN(C(=S)NCc2ccccc2)CC1
InChIInChI=1S/C13H16N2OS/c16-12-6-8-15(9-7-12)13(17)14-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,17)
InChIKeyVBDZOXBMLPPPGR-UHFFFAOYSA-N
XLogP1.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-benzyl-4-oxopiperidine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-oxopiperidine-1-carbothioamide?
The IUPAC name of N-benzyl-4-oxopiperidine-1-carbothioamide (CID 2109989) is N-benzyl-4-oxopiperidine-1-carbothioamide.
What is the SMILES notation for N-benzyl-4-oxopiperidine-1-carbothioamide?
The canonical SMILES for N-benzyl-4-oxopiperidine-1-carbothioamide is O=C1CCN(C(=S)NCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-4-oxopiperidine-1-carbothioamide?
The InChIKey is VBDZOXBMLPPPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c16-12-6-8-15(9-7-12)13(17)14-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,17).
What are the key properties of N-benzyl-4-oxopiperidine-1-carbothioamide?
N-benzyl-4-oxopiperidine-1-carbothioamide has a molecular weight of 248.35 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-oxopiperidine-1-carbothioamide is sourced from PubChem (CID 2109989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).