2-(2,2-dimethylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide

C13H16F3N3S — CID 79877112

IUPAC2-(2,2-dimethylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCC1(C)CCCN1c1nc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C13H16F3N3S/c1-12(2)6-3-7-19(12)11-8(10(17)20)4-5-9(18-11)13(14,15)16/h4-5H,3,6-7H2,1-2H3,(H2,17,20)
InChIKeyMCGPYXXBRHLUCN-UHFFFAOYSA-N
MW303.35 g/mol
LogP3.11
Rot. Bonds2

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

2-(2,2-dimethylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79877112) has the molecular formula C13H16F3N3S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-(2,2-dimethylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(2,2-dimethylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79877112
Molecular FormulaC13H16F3N3S
Molecular Weight303.35 g/mol
Exact Mass303.10
IUPAC Name2-(2,2-dimethylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCC1(C)CCCN1c1nc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C13H16F3N3S/c1-12(2)6-3-7-19(12)11-8(10(17)20)4-5-9(18-11)13(14,15)16/h4-5H,3,6-7H2,1-2H3,(H2,17,20)
InChIKeyMCGPYXXBRHLUCN-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 103356160
2-(azepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877717
2-(azocan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79876505
2-(4-methoxypiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79876517
2-(3,5-dioxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79874127
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877181
2-(3,5-dimethylpyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79876845
2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 115965284
2-(3,3-dimethylpiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876405
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79874128
2-(2,2-dimethylpyrrolidin-1-yl)-6-methylpyridine-3-carboxylic acid
CID 63219009
2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 83219536

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-(2,2-dimethylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79877112) is 2-(2,2-dimethylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(2,2-dimethylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(2,2-dimethylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is CC1(C)CCCN1c1nc(C(F)(F)F)ccc1C(N)=S.
What is the InChIKey of 2-(2,2-dimethylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is MCGPYXXBRHLUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3S/c1-12(2)6-3-7-19(12)11-8(10(17)20)4-5-9(18-11)13(14,15)16/h4-5H,3,6-7H2,1-2H3,(H2,17,20).
What are the key properties of 2-(2,2-dimethylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-(2,2-dimethylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 303.35 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79877112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).