2-(2-methylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide

C12H14F3N3OS — CID 79876696

IUPAC2-(2-methylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCC1CN(c2nc(C(F)(F)F)ccc2C(N)=S)CCO1
InChIInChI=1S/C12H14F3N3OS/c1-7-6-18(4-5-19-7)11-8(10(16)20)2-3-9(17-11)12(13,14)15/h2-3,7H,4-6H2,1H3,(H2,16,20)
InChIKeyANMYZUFTKLPSCQ-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.96
Rot. Bonds2

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

2-(2-methylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79876696) has the molecular formula C12H14F3N3OS and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-(2-methylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(2-methylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79876696
Molecular FormulaC12H14F3N3OS
Molecular Weight305.33 g/mol
Exact Mass305.08
IUPAC Name2-(2-methylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCC1CN(c2nc(C(F)(F)F)ccc2C(N)=S)CCO1
InChIInChI=1S/C12H14F3N3OS/c1-7-6-18(4-5-19-7)11-8(10(16)20)2-3-9(17-11)12(13,14)15/h2-3,7H,4-6H2,1H3,(H2,16,20)
InChIKeyANMYZUFTKLPSCQ-UHFFFAOYSA-N
XLogP1.96
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.96
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-methylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-(2-methylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79876696) is 2-(2-methylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(2-methylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(2-methylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is CC1CN(c2nc(C(F)(F)F)ccc2C(N)=S)CCO1.
What is the InChIKey of 2-(2-methylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is ANMYZUFTKLPSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3OS/c1-7-6-18(4-5-19-7)11-8(10(16)20)2-3-9(17-11)12(13,14)15/h2-3,7H,4-6H2,1H3,(H2,16,20).
What are the key properties of 2-(2-methylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-(2-methylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 305.33 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79876696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).