3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)pyridine-2-carbothioamide

C13H17N3S — CID 55128508

IUPAC3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1CN1CC2CCC1C2
InChIInChI=1S/C13H17N3S/c14-13(17)12-10(2-1-5-15-12)8-16-7-9-3-4-11(16)6-9/h1-2,5,9,11H,3-4,6-8H2,(H2,14,17)
InChIKeyDCQQSNDPRBRDRJ-UHFFFAOYSA-N
MW247.37 g/mol
LogP1.70
Rot. Bonds3

About 3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)pyridine-2-carbothioamide

3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)pyridine-2-carbothioamide (PubChem CID 55128508) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)pyridine-2-carbothioamide
PubChem CID55128508
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1CN1CC2CCC1C2
InChIInChI=1S/C13H17N3S/c14-13(17)12-10(2-1-5-15-12)8-16-7-9-3-4-11(16)6-9/h1-2,5,9,11H,3-4,6-8H2,(H2,14,17)
InChIKeyDCQQSNDPRBRDRJ-UHFFFAOYSA-N
XLogP1.70
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 51.70
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-azabicyclo[2.2.1]heptan-2-ylmethyl)-2-pyridinyl]hydrazine
CID 62469705
3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-N-methylpyridin-2-amine
CID 62470342
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62893453
3-[(2-ethylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62894282
2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 54980628
3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)benzenecarbothioamide
CID 54981209
2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)benzenecarboximidamide
CID 54980724
3-[(3-cyclopropyl-2-oxoimidazol-1-yl)methyl]pyridine-2-carbothioamide
CID 80581187
3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62893261
3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]pyridine-2-carbothioamide
CID 62893281
(1S,4S)-2-[[2-(1H-imidazol-2-yl)phenyl]methyl]-2-azabicyclo[2.2.1]heptane
CID 45186313
3-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 103533736

Frequently Asked Questions

What is the IUPAC name of 3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)pyridine-2-carbothioamide?
The IUPAC name of 3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)pyridine-2-carbothioamide (CID 55128508) is 3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)pyridine-2-carbothioamide.
What is the SMILES notation for 3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)pyridine-2-carbothioamide?
The canonical SMILES for 3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)pyridine-2-carbothioamide is NC(=S)c1ncccc1CN1CC2CCC1C2.
What is the InChIKey of 3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)pyridine-2-carbothioamide?
The InChIKey is DCQQSNDPRBRDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c14-13(17)12-10(2-1-5-15-12)8-16-7-9-3-4-11(16)6-9/h1-2,5,9,11H,3-4,6-8H2,(H2,14,17).
What are the key properties of 3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)pyridine-2-carbothioamide?
3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)pyridine-2-carbothioamide has a molecular weight of 247.37 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)pyridine-2-carbothioamide is sourced from PubChem (CID 55128508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).