2-(2,3-dimethylphenoxy)-N-(2-piperidin-1-ylethyl)ethanethioamide

C17H26N2OS — CID 19853201

IUPAC2-(2,3-dimethylphenoxy)-N-(2-piperidin-1-ylethyl)ethanethioamide
SMILESCc1cccc(OCC(=S)NCCN2CCCCC2)c1C
InChIInChI=1S/C17H26N2OS/c1-14-7-6-8-16(15(14)2)20-13-17(21)18-9-12-19-10-4-3-5-11-19/h6-8H,3-5,9-13H2,1-2H3,(H,18,21)
InChIKeyLHSAWGJEOHHVEH-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.09
Rot. Bonds6

About 2-(2,3-dimethylphenoxy)-N-(2-piperidin-1-ylethyl)ethanethioamide

2-(2,3-dimethylphenoxy)-N-(2-piperidin-1-ylethyl)ethanethioamide (PubChem CID 19853201) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-N-(2-piperidin-1-ylethyl)ethanethioamide.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-N-(2-piperidin-1-ylethyl)ethanethioamide
PubChem CID19853201
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name2-(2,3-dimethylphenoxy)-N-(2-piperidin-1-ylethyl)ethanethioamide
SMILESCc1cccc(OCC(=S)NCCN2CCCCC2)c1C
InChIInChI=1S/C17H26N2OS/c1-14-7-6-8-16(15(14)2)20-13-17(21)18-9-12-19-10-4-3-5-11-19/h6-8H,3-5,9-13H2,1-2H3,(H,18,21)
InChIKeyLHSAWGJEOHHVEH-UHFFFAOYSA-N
XLogP3.09
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,3-dimethylphenoxy)-N-(2-piperidin-1-ylethyl)ethanethioamide 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 2-(2,3-dimethylphenoxy)-N-(2-piperidin-1-ylethyl)ethanethioamide?
The IUPAC name of 2-(2,3-dimethylphenoxy)-N-(2-piperidin-1-ylethyl)ethanethioamide (CID 19853201) is 2-(2,3-dimethylphenoxy)-N-(2-piperidin-1-ylethyl)ethanethioamide.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-N-(2-piperidin-1-ylethyl)ethanethioamide?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-N-(2-piperidin-1-ylethyl)ethanethioamide is Cc1cccc(OCC(=S)NCCN2CCCCC2)c1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-N-(2-piperidin-1-ylethyl)ethanethioamide?
The InChIKey is LHSAWGJEOHHVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-14-7-6-8-16(15(14)2)20-13-17(21)18-9-12-19-10-4-3-5-11-19/h6-8H,3-5,9-13H2,1-2H3,(H,18,21).
What are the key properties of 2-(2,3-dimethylphenoxy)-N-(2-piperidin-1-ylethyl)ethanethioamide?
2-(2,3-dimethylphenoxy)-N-(2-piperidin-1-ylethyl)ethanethioamide has a molecular weight of 306.47 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-N-(2-piperidin-1-ylethyl)ethanethioamide is sourced from PubChem (CID 19853201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).