2-[(2-methylcyclopentyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide

C13H16F3N3S — CID 79877316

IUPAC2-[(2-methylcyclopentyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCC1CCCC1Nc1nc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C13H16F3N3S/c1-7-3-2-4-9(7)18-12-8(11(17)20)5-6-10(19-12)13(14,15)16/h5-7,9H,2-4H2,1H3,(H2,17,20)(H,18,19)
InChIKeyHYVBWJSZRCHZLA-UHFFFAOYSA-N
MW303.35 g/mol
LogP3.34
Rot. Bonds3

About 2-[(2-methylcyclopentyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide

2-[(2-methylcyclopentyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79877316) has the molecular formula C13H16F3N3S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-[(2-methylcyclopentyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[(2-methylcyclopentyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79877316
Molecular FormulaC13H16F3N3S
Molecular Weight303.35 g/mol
Exact Mass303.10
IUPAC Name2-[(2-methylcyclopentyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCC1CCCC1Nc1nc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C13H16F3N3S/c1-7-3-2-4-9(7)18-12-8(11(17)20)5-6-10(19-12)13(14,15)16/h5-7,9H,2-4H2,1H3,(H2,17,20)(H,18,19)
InChIKeyHYVBWJSZRCHZLA-UHFFFAOYSA-N
XLogP3.34
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 53.34
H-Bond Donors ≤ 52
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-[(2-methylcyclopentyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-[(2-methylcyclopentyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79877316) is 2-[(2-methylcyclopentyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-[(2-methylcyclopentyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-[(2-methylcyclopentyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide is CC1CCCC1Nc1nc(C(F)(F)F)ccc1C(N)=S.
What is the InChIKey of 2-[(2-methylcyclopentyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is HYVBWJSZRCHZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3S/c1-7-3-2-4-9(7)18-12-8(11(17)20)5-6-10(19-12)13(14,15)16/h5-7,9H,2-4H2,1H3,(H2,17,20)(H,18,19).
What are the key properties of 2-[(2-methylcyclopentyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-[(2-methylcyclopentyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 303.35 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylcyclopentyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79877316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).