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

C14H18F3N3S — CID 79876505

IUPAC2-(azocan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1N1CCCCCCC1
InChIInChI=1S/C14H18F3N3S/c15-14(16,17)11-7-6-10(12(18)21)13(19-11)20-8-4-2-1-3-5-9-20/h6-7H,1-5,8-9H2,(H2,18,21)
InChIKeyFOOVGLHZQBTNFC-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.51
Rot. Bonds2

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

2-(azocan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79876505) has the molecular formula C14H18F3N3S and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-(azocan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(azocan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79876505
Molecular FormulaC14H18F3N3S
Molecular Weight317.38 g/mol
Exact Mass317.12
IUPAC Name2-(azocan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1N1CCCCCCC1
InChIInChI=1S/C14H18F3N3S/c15-14(16,17)11-7-6-10(12(18)21)13(19-11)20-8-4-2-1-3-5-9-20/h6-7H,1-5,8-9H2,(H2,18,21)
InChIKeyFOOVGLHZQBTNFC-UHFFFAOYSA-N
XLogP3.51
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.51
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-(azocan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-(azocan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79876505) is 2-(azocan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(azocan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(azocan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is NC(=S)c1ccc(C(F)(F)F)nc1N1CCCCCCC1.
What is the InChIKey of 2-(azocan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is FOOVGLHZQBTNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3S/c15-14(16,17)11-7-6-10(12(18)21)13(19-11)20-8-4-2-1-3-5-9-20/h6-7H,1-5,8-9H2,(H2,18,21).
What are the key properties of 2-(azocan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-(azocan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 317.38 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79876505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).