2-(cyclopentylmethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide

C13H15F3N2OS — CID 79876710

IUPAC2-(cyclopentylmethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1OCC1CCCC1
InChIInChI=1S/C13H15F3N2OS/c14-13(15,16)10-6-5-9(11(17)20)12(18-10)19-7-8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H2,17,20)
InChIKeyQIFOFYLQORNSDE-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.30
Rot. Bonds4

About 2-(cyclopentylmethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide

2-(cyclopentylmethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79876710) has the molecular formula C13H15F3N2OS and a molecular weight of 304.34 g/mol. Its IUPAC name is 2-(cyclopentylmethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(cyclopentylmethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79876710
Molecular FormulaC13H15F3N2OS
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name2-(cyclopentylmethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1OCC1CCCC1
InChIInChI=1S/C13H15F3N2OS/c14-13(15,16)10-6-5-9(11(17)20)12(18-10)19-7-8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H2,17,20)
InChIKeyQIFOFYLQORNSDE-UHFFFAOYSA-N
XLogP3.30
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(cyclopentylmethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-(cyclopentylmethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79876710) is 2-(cyclopentylmethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(cyclopentylmethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(cyclopentylmethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide is NC(=S)c1ccc(C(F)(F)F)nc1OCC1CCCC1.
What is the InChIKey of 2-(cyclopentylmethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is QIFOFYLQORNSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2OS/c14-13(15,16)10-6-5-9(11(17)20)12(18-10)19-7-8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H2,17,20).
What are the key properties of 2-(cyclopentylmethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-(cyclopentylmethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 304.34 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79876710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).