6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-3-carbothioamide

C13H18N4S — CID 24709236

IUPAC6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(NC2CN3CCC2CC3)nc1
InChIInChI=1S/C13H18N4S/c14-13(18)10-1-2-12(15-7-10)16-11-8-17-5-3-9(11)4-6-17/h1-2,7,9,11H,3-6,8H2,(H2,14,18)(H,15,16)
InChIKeyWDZZJAGOCCRNPO-UHFFFAOYSA-N
MW262.38 g/mol
LogP1.22
Rot. Bonds3

About 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-3-carbothioamide

6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-3-carbothioamide (PubChem CID 24709236) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-3-carbothioamide
PubChem CID24709236
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(NC2CN3CCC2CC3)nc1
InChIInChI=1S/C13H18N4S/c14-13(18)10-1-2-12(15-7-10)16-11-8-17-5-3-9(11)4-6-17/h1-2,7,9,11H,3-6,8H2,(H2,14,18)(H,15,16)
InChIKeyWDZZJAGOCCRNPO-UHFFFAOYSA-N
XLogP1.22
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-3-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbothioamide
CID 64587249
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromopyridine-3-carboxamide
CID 66464440
6-[(3-methylcyclopentyl)amino]pyridine-3-carbothioamide
CID 114546660
6-(dicyclopropylmethylamino)pyridine-3-carbothioamide
CID 54958533
[4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea
CID 43745037
3-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridazine-4-carboxylic acid
CID 80517876
4-[(6-acetamido-3-pyridinyl)oxy]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 22897176
N-(6-hydrazinylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-3-amine
CID 80942875
2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-4-carboxylic acid
CID 114194748
3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbenzamide
CID 43694209
N-(2-hydrazinylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-3-amine
CID 80943155
6-(1-azabicyclo[2.2.2]octan-3-ylsulfamoyl)pyridine-3-carboxylic acid
CID 63872588

Frequently Asked Questions

What is the IUPAC name of 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-3-carbothioamide?
The IUPAC name of 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-3-carbothioamide (CID 24709236) is 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-3-carbothioamide.
What is the SMILES notation for 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-3-carbothioamide?
The canonical SMILES for 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-3-carbothioamide is NC(=S)c1ccc(NC2CN3CCC2CC3)nc1.
What is the InChIKey of 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-3-carbothioamide?
The InChIKey is WDZZJAGOCCRNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c14-13(18)10-1-2-12(15-7-10)16-11-8-17-5-3-9(11)4-6-17/h1-2,7,9,11H,3-6,8H2,(H2,14,18)(H,15,16).
What are the key properties of 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-3-carbothioamide?
6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-3-carbothioamide has a molecular weight of 262.38 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-3-carbothioamide is sourced from PubChem (CID 24709236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).