3-[(2-ethylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide

C13H19N3S — CID 62894282

IUPAC3-[(2-ethylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCCC1CCCN1Cc1cccnc1C(N)=S
InChIInChI=1S/C13H19N3S/c1-2-11-6-4-8-16(11)9-10-5-3-7-15-12(10)13(14)17/h3,5,7,11H,2,4,6,8-9H2,1H3,(H2,14,17)
InChIKeyKCRKDUVVYLPUJO-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.09
Rot. Bonds4

About 3-[(2-ethylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide

3-[(2-ethylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide (PubChem CID 62894282) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-[(2-ethylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(2-ethylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
PubChem CID62894282
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name3-[(2-ethylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCCC1CCCN1Cc1cccnc1C(N)=S
InChIInChI=1S/C13H19N3S/c1-2-11-6-4-8-16(11)9-10-5-3-7-15-12(10)13(14)17/h3,5,7,11H,2,4,6,8-9H2,1H3,(H2,14,17)
InChIKeyKCRKDUVVYLPUJO-UHFFFAOYSA-N
XLogP2.09
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.09
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

3-[(2-cyclopentylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62893453
3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]pyridine-2-carbothioamide
CID 62893281
3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62893261
3-[(2-propylpiperidin-1-yl)methyl]pyridine-2-carboximidamide
CID 83055860
3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)pyridine-2-carbothioamide
CID 55128508
3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
CID 66067734
3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]pyridine-2-carbothioamide
CID 81199502
3-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 103533736
3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
CID 102958093
3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106596557
2-[(2-ethylpiperidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 43266553
2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide
CID 63292628

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(2-ethylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide (CID 62894282) is 3-[(2-ethylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(2-ethylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(2-ethylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide is CCC1CCCN1Cc1cccnc1C(N)=S.
What is the InChIKey of 3-[(2-ethylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is KCRKDUVVYLPUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-2-11-6-4-8-16(11)9-10-5-3-7-15-12(10)13(14)17/h3,5,7,11H,2,4,6,8-9H2,1H3,(H2,14,17).
What are the key properties of 3-[(2-ethylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide?
3-[(2-ethylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 249.38 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 62894282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).