2-(azepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide

C13H16F3N3S — CID 79877717

IUPAC2-(azepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1N1CCCCCC1
InChIInChI=1S/C13H16F3N3S/c14-13(15,16)10-6-5-9(11(17)20)12(18-10)19-7-3-1-2-4-8-19/h5-6H,1-4,7-8H2,(H2,17,20)
InChIKeyQSKAEMPFBNCESR-UHFFFAOYSA-N
MW303.35 g/mol
LogP3.12
Rot. Bonds2

About 2-(azepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide

2-(azepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79877717) has the molecular formula C13H16F3N3S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-(azepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79877717
Molecular FormulaC13H16F3N3S
Molecular Weight303.35 g/mol
Exact Mass303.10
IUPAC Name2-(azepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1N1CCCCCC1
InChIInChI=1S/C13H16F3N3S/c14-13(15,16)10-6-5-9(11(17)20)12(18-10)19-7-3-1-2-4-8-19/h5-6H,1-4,7-8H2,(H2,17,20)
InChIKeyQSKAEMPFBNCESR-UHFFFAOYSA-N
XLogP3.12
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 53.12
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-(azepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-(azepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79877717) is 2-(azepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(azepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(azepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is NC(=S)c1ccc(C(F)(F)F)nc1N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is QSKAEMPFBNCESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3S/c14-13(15,16)10-6-5-9(11(17)20)12(18-10)19-7-3-1-2-4-8-19/h5-6H,1-4,7-8H2,(H2,17,20).
What are the key properties of 2-(azepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-(azepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 303.35 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79877717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).