2-(4-methoxypiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide

C13H16F3N3OS — CID 79876517

IUPAC2-(4-methoxypiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCOC1CCN(c2nc(C(F)(F)F)ccc2C(N)=S)CC1
InChIInChI=1S/C13H16F3N3OS/c1-20-8-4-6-19(7-5-8)12-9(11(17)21)2-3-10(18-12)13(14,15)16/h2-3,8H,4-7H2,1H3,(H2,17,21)
InChIKeyMQDJNNRWUCRKGE-UHFFFAOYSA-N
MW319.35 g/mol
LogP2.35
Rot. Bonds3

About 2-(4-methoxypiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide

2-(4-methoxypiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79876517) has the molecular formula C13H16F3N3OS and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-(4-methoxypiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(4-methoxypiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79876517
Molecular FormulaC13H16F3N3OS
Molecular Weight319.35 g/mol
Exact Mass319.10
IUPAC Name2-(4-methoxypiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCOC1CCN(c2nc(C(F)(F)F)ccc2C(N)=S)CC1
InChIInChI=1S/C13H16F3N3OS/c1-20-8-4-6-19(7-5-8)12-9(11(17)21)2-3-10(18-12)13(14,15)16/h2-3,8H,4-7H2,1H3,(H2,17,21)
InChIKeyMQDJNNRWUCRKGE-UHFFFAOYSA-N
XLogP2.35
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(4-methoxypiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-(4-methoxypiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79876517) is 2-(4-methoxypiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(4-methoxypiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(4-methoxypiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is COC1CCN(c2nc(C(F)(F)F)ccc2C(N)=S)CC1.
What is the InChIKey of 2-(4-methoxypiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is MQDJNNRWUCRKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3OS/c1-20-8-4-6-19(7-5-8)12-9(11(17)21)2-3-10(18-12)13(14,15)16/h2-3,8H,4-7H2,1H3,(H2,17,21).
What are the key properties of 2-(4-methoxypiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-(4-methoxypiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 319.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxypiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79876517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).