2-(4-ethoxypiperidin-1-yl)sulfonylbenzenecarbothioamide

C14H20N2O3S2 — CID 61215800

IUPAC2-(4-ethoxypiperidin-1-yl)sulfonylbenzenecarbothioamide
SMILESCCOC1CCN(S(=O)(=O)c2ccccc2C(N)=S)CC1
InChIInChI=1S/C14H20N2O3S2/c1-2-19-11-7-9-16(10-8-11)21(17,18)13-6-4-3-5-12(13)14(15)20/h3-6,11H,2,7-10H2,1H3,(H2,15,20)
InChIKeyOIOGOADHCFMOAK-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.51
Rot. Bonds5

About 2-(4-ethoxypiperidin-1-yl)sulfonylbenzenecarbothioamide

2-(4-ethoxypiperidin-1-yl)sulfonylbenzenecarbothioamide (PubChem CID 61215800) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-(4-ethoxypiperidin-1-yl)sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(4-ethoxypiperidin-1-yl)sulfonylbenzenecarbothioamide
PubChem CID61215800
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name2-(4-ethoxypiperidin-1-yl)sulfonylbenzenecarbothioamide
SMILESCCOC1CCN(S(=O)(=O)c2ccccc2C(N)=S)CC1
InChIInChI=1S/C14H20N2O3S2/c1-2-19-11-7-9-16(10-8-11)21(17,18)13-6-4-3-5-12(13)14(15)20/h3-6,11H,2,7-10H2,1H3,(H2,15,20)
InChIKeyOIOGOADHCFMOAK-UHFFFAOYSA-N
XLogP1.51
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-ethoxypiperidin-1-yl)sulfonylbenzenecarbothioamide 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-(4-ethoxypiperidin-1-yl)sulfonylbenzenecarbothioamide?
The IUPAC name of 2-(4-ethoxypiperidin-1-yl)sulfonylbenzenecarbothioamide (CID 61215800) is 2-(4-ethoxypiperidin-1-yl)sulfonylbenzenecarbothioamide.
What is the SMILES notation for 2-(4-ethoxypiperidin-1-yl)sulfonylbenzenecarbothioamide?
The canonical SMILES for 2-(4-ethoxypiperidin-1-yl)sulfonylbenzenecarbothioamide is CCOC1CCN(S(=O)(=O)c2ccccc2C(N)=S)CC1.
What is the InChIKey of 2-(4-ethoxypiperidin-1-yl)sulfonylbenzenecarbothioamide?
The InChIKey is OIOGOADHCFMOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-2-19-11-7-9-16(10-8-11)21(17,18)13-6-4-3-5-12(13)14(15)20/h3-6,11H,2,7-10H2,1H3,(H2,15,20).
What are the key properties of 2-(4-ethoxypiperidin-1-yl)sulfonylbenzenecarbothioamide?
2-(4-ethoxypiperidin-1-yl)sulfonylbenzenecarbothioamide has a molecular weight of 328.46 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxypiperidin-1-yl)sulfonylbenzenecarbothioamide is sourced from PubChem (CID 61215800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).