2-(2,2-dimethylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide

C13H16F3N3OS — CID 79876537

IUPAC2-(2,2-dimethylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCC1(C)CN(c2nc(C(F)(F)F)ccc2C(N)=S)CCO1
InChIInChI=1S/C13H16F3N3OS/c1-12(2)7-19(5-6-20-12)11-8(10(17)21)3-4-9(18-11)13(14,15)16/h3-4H,5-7H2,1-2H3,(H2,17,21)
InChIKeyIIDUNPNGSDIMHK-UHFFFAOYSA-N
MW319.35 g/mol
LogP2.35
Rot. Bonds2

About 2-(2,2-dimethylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide

2-(2,2-dimethylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79876537) has the molecular formula C13H16F3N3OS and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-(2,2-dimethylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(2,2-dimethylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79876537
Molecular FormulaC13H16F3N3OS
Molecular Weight319.35 g/mol
Exact Mass319.10
IUPAC Name2-(2,2-dimethylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCC1(C)CN(c2nc(C(F)(F)F)ccc2C(N)=S)CCO1
InChIInChI=1S/C13H16F3N3OS/c1-12(2)7-19(5-6-20-12)11-8(10(17)21)3-4-9(18-11)13(14,15)16/h3-4H,5-7H2,1-2H3,(H2,17,21)
InChIKeyIIDUNPNGSDIMHK-UHFFFAOYSA-N
XLogP2.35
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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-(2,2-dimethylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-(2,2-dimethylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79876537) is 2-(2,2-dimethylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(2,2-dimethylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(2,2-dimethylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is CC1(C)CN(c2nc(C(F)(F)F)ccc2C(N)=S)CCO1.
What is the InChIKey of 2-(2,2-dimethylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is IIDUNPNGSDIMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3OS/c1-12(2)7-19(5-6-20-12)11-8(10(17)21)3-4-9(18-11)13(14,15)16/h3-4H,5-7H2,1-2H3,(H2,17,21).
What are the key properties of 2-(2,2-dimethylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-(2,2-dimethylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 319.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79876537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).