2-[2-(oxolan-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbothioamide

C13H16F3N3OS — CID 79873637

IUPAC2-[2-(oxolan-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1NCCC1CCCO1
InChIInChI=1S/C13H16F3N3OS/c14-13(15,16)10-4-3-9(11(17)21)12(19-10)18-6-5-8-2-1-7-20-8/h3-4,8H,1-2,5-7H2,(H2,17,21)(H,18,19)
InChIKeyOSUMBLOHVIQJRY-UHFFFAOYSA-N
MW319.35 g/mol
LogP2.72
Rot. Bonds5

About 2-[2-(oxolan-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbothioamide

2-[2-(oxolan-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79873637) has the molecular formula C13H16F3N3OS and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-[2-(oxolan-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[2-(oxolan-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79873637
Molecular FormulaC13H16F3N3OS
Molecular Weight319.35 g/mol
Exact Mass319.10
IUPAC Name2-[2-(oxolan-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1NCCC1CCCO1
InChIInChI=1S/C13H16F3N3OS/c14-13(15,16)10-4-3-9(11(17)21)12(19-10)18-6-5-8-2-1-7-20-8/h3-4,8H,1-2,5-7H2,(H2,17,21)(H,18,19)
InChIKeyOSUMBLOHVIQJRY-UHFFFAOYSA-N
XLogP2.72
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(trifluoromethyl)-2-(3,3,3-trifluoropropylamino)pyridine-3-carbothioamide
CID 79877179
4-[2-(oxolan-2-yl)ethylamino]pyrimidine-5-carbothioamide
CID 112755404
4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide
CID 63093678
2-(oxolan-2-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78966425
2-(cyclopentylmethylamino)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79868718
2-(2,3-dimethylbutylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877180
2-[(2-methylcyclopropyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877582
2-(3-aminopropylamino)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79877730
2-(cyclobutanecarbonylamino)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 66611880
2,6-dimethyl-4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carbothioamide
CID 81054278
6-N-[2-(oxolan-2-yl)ethyl]pyridine-2,3,6-triamine
CID 79827367
2-(2-bicyclo[2.2.1]heptanylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79874112

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxolan-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-[2-(oxolan-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79873637) is 2-[2-(oxolan-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-[2-(oxolan-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-[2-(oxolan-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbothioamide is NC(=S)c1ccc(C(F)(F)F)nc1NCCC1CCCO1.
What is the InChIKey of 2-[2-(oxolan-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is OSUMBLOHVIQJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3OS/c14-13(15,16)10-4-3-9(11(17)21)12(19-10)18-6-5-8-2-1-7-20-8/h3-4,8H,1-2,5-7H2,(H2,17,21)(H,18,19).
What are the key properties of 2-[2-(oxolan-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-[2-(oxolan-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 319.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxolan-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79873637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).