2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide

C13H14F3N3OS — CID 79874128

IUPAC2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1N1CC2CCC(C1)O2
InChIInChI=1S/C13H14F3N3OS/c14-13(15,16)10-4-3-9(11(17)21)12(18-10)19-5-7-1-2-8(6-19)20-7/h3-4,7-8H,1-2,5-6H2,(H2,17,21)
InChIKeyINMCWBLWNZJCQX-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.10
Rot. Bonds2

About 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide

2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79874128) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79874128
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1N1CC2CCC(C1)O2
InChIInChI=1S/C13H14F3N3OS/c14-13(15,16)10-4-3-9(11(17)21)12(18-10)19-5-7-1-2-8(6-19)20-7/h3-4,7-8H,1-2,5-6H2,(H2,17,21)
InChIKeyINMCWBLWNZJCQX-UHFFFAOYSA-N
XLogP2.10
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.10
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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79874128) is 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is NC(=S)c1ccc(C(F)(F)F)nc1N1CC2CCC(C1)O2.
What is the InChIKey of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is INMCWBLWNZJCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c14-13(15,16)10-4-3-9(11(17)21)12(18-10)19-5-7-1-2-8(6-19)20-7/h3-4,7-8H,1-2,5-6H2,(H2,17,21).
What are the key properties of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 317.34 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79874128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).