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

C13H19N3S — CID 83226847

IUPAC2-(2-ethyl-5-methylpyrrolidin-1-yl)pyridine-3-carbothioamide
SMILESCCC1CCC(C)N1c1ncccc1C(N)=S
InChIInChI=1S/C13H19N3S/c1-3-10-7-6-9(2)16(10)13-11(12(14)17)5-4-8-15-13/h4-5,8-10H,3,6-7H2,1-2H3,(H2,14,17)
InChIKeySWZSKATZTVFWSL-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.48
Rot. Bonds3

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

2-(2-ethyl-5-methylpyrrolidin-1-yl)pyridine-3-carbothioamide (PubChem CID 83226847) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-(2-ethyl-5-methylpyrrolidin-1-yl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(2-ethyl-5-methylpyrrolidin-1-yl)pyridine-3-carbothioamide
PubChem CID83226847
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name2-(2-ethyl-5-methylpyrrolidin-1-yl)pyridine-3-carbothioamide
SMILESCCC1CCC(C)N1c1ncccc1C(N)=S
InChIInChI=1S/C13H19N3S/c1-3-10-7-6-9(2)16(10)13-11(12(14)17)5-4-8-15-13/h4-5,8-10H,3,6-7H2,1-2H3,(H2,14,17)
InChIKeySWZSKATZTVFWSL-UHFFFAOYSA-N
XLogP2.48
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.48
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-(2-ethyl-5-methylpyrrolidin-1-yl)pyridine-3-carbothioamide?
The IUPAC name of 2-(2-ethyl-5-methylpyrrolidin-1-yl)pyridine-3-carbothioamide (CID 83226847) is 2-(2-ethyl-5-methylpyrrolidin-1-yl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(2-ethyl-5-methylpyrrolidin-1-yl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(2-ethyl-5-methylpyrrolidin-1-yl)pyridine-3-carbothioamide is CCC1CCC(C)N1c1ncccc1C(N)=S.
What is the InChIKey of 2-(2-ethyl-5-methylpyrrolidin-1-yl)pyridine-3-carbothioamide?
The InChIKey is SWZSKATZTVFWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-3-10-7-6-9(2)16(10)13-11(12(14)17)5-4-8-15-13/h4-5,8-10H,3,6-7H2,1-2H3,(H2,14,17).
What are the key properties of 2-(2-ethyl-5-methylpyrrolidin-1-yl)pyridine-3-carbothioamide?
2-(2-ethyl-5-methylpyrrolidin-1-yl)pyridine-3-carbothioamide has a molecular weight of 249.38 g/mol, XLogP of 2.48, 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)pyridine-3-carbothioamide is sourced from PubChem (CID 83226847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).