6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbothioamide

C13H18N4S — CID 64587249

IUPAC6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbothioamide
SMILESNC(=S)c1cccc(NC2CN3CCC2CC3)n1
InChIInChI=1S/C13H18N4S/c14-13(18)10-2-1-3-12(15-10)16-11-8-17-6-4-9(11)5-7-17/h1-3,9,11H,4-8H2,(H2,14,18)(H,15,16)
InChIKeyMWDLFSWKRGPHQB-UHFFFAOYSA-N
MW262.38 g/mol
LogP1.22
Rot. Bonds3

About 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbothioamide

6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbothioamide (PubChem CID 64587249) 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-2-carbothioamide.

Molecular Properties

Compound Name6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbothioamide
PubChem CID64587249
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbothioamide
SMILESNC(=S)c1cccc(NC2CN3CCC2CC3)n1
InChIInChI=1S/C13H18N4S/c14-13(18)10-2-1-3-12(15-10)16-11-8-17-6-4-9(11)5-7-17/h1-3,9,11H,4-8H2,(H2,14,18)(H,15,16)
InChIKeyMWDLFSWKRGPHQB-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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbothioamide?
The IUPAC name of 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbothioamide (CID 64587249) is 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbothioamide.
What is the SMILES notation for 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbothioamide?
The canonical SMILES for 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbothioamide is NC(=S)c1cccc(NC2CN3CCC2CC3)n1.
What is the InChIKey of 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbothioamide?
The InChIKey is MWDLFSWKRGPHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c14-13(18)10-2-1-3-12(15-10)16-11-8-17-6-4-9(11)5-7-17/h1-3,9,11H,4-8H2,(H2,14,18)(H,15,16).
What are the key properties of 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbothioamide?
6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-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-2-carbothioamide is sourced from PubChem (CID 64587249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).