2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide

C14H18F3N3S — CID 83219536

IUPAC2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCCC1CCC(C)N1c1nc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C14H18F3N3S/c1-3-9-5-4-8(2)20(9)13-10(12(18)21)6-7-11(19-13)14(15,16)17/h6-9H,3-5H2,1-2H3,(H2,18,21)
InChIKeyVHVXLQBBMVHCJY-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.50
Rot. Bonds3

About 2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide

2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 83219536) has the molecular formula C14H18F3N3S and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID83219536
Molecular FormulaC14H18F3N3S
Molecular Weight317.38 g/mol
Exact Mass317.12
IUPAC Name2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCCC1CCC(C)N1c1nc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C14H18F3N3S/c1-3-9-5-4-8(2)20(9)13-10(12(18)21)6-7-11(19-13)14(15,16)17/h6-9H,3-5H2,1-2H3,(H2,18,21)
InChIKeyVHVXLQBBMVHCJY-UHFFFAOYSA-N
XLogP3.50
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.50
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

(4R,9aR)-4-methyl-6-trifluoromethyl-1,2,3,4,9,9a-hexahydro-2,4a,5-triaza-fluorene
CID 44409097
2-Pyridinamine, 4,6-dimethyl-N-(1-methyl-2-pyrrolidinylidene)-
CID 9588636
(6-Methyl-2-(pyrrolidin-1-yl)pyridin-3-yl)methanamine
CID 45792660
2-Amino-6-methylpyridine-3-carbothioamide
CID 59939125
2-(2,6-Difluorophenyl)-3-(6-methyl-2-pyridyl)thiazolidine-4-thione
CID 497216
1-(6-methyl-2-pyridyl)-3-[(1R)-1-phenylethyl]thiourea
CID 3008838
1-(6-methyl-2-pyridyl)-3-[(1S)-1-phenylethyl]thiourea
CID 3008844
1,8-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97469089
6-[(1-methylpyrrolidin-3-yl)methyl]-N-propan-2-ylpyridin-2-amine
CID 118747423
3-(4,6-Dimethyl-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
CID 134791473
N-(4,6-dimethyl-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]piperidine-1-carbothioamide
CID 145961156
2-(1-Pyrrolidinyl)-6-(trifluoromethyl)-3-pyridinecarbonitrile
CID 10263709

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 83219536) is 2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is CCC1CCC(C)N1c1nc(C(F)(F)F)ccc1C(N)=S.
What is the InChIKey of 2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is VHVXLQBBMVHCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3S/c1-3-9-5-4-8(2)20(9)13-10(12(18)21)6-7-11(19-13)14(15,16)17/h6-9H,3-5H2,1-2H3,(H2,18,21).
What are the key properties of 2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 317.38 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 83219536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).