3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyridine-2-carbothioamide

C13H17N3S — CID 113335717

IUPAC3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1N1CC2CCCC2C1
InChIInChI=1S/C13H17N3S/c14-13(17)12-11(5-2-6-15-12)16-7-9-3-1-4-10(9)8-16/h2,5-6,9-10H,1,3-4,7-8H2,(H2,14,17)
InChIKeyJWEVETCRBQOSAI-UHFFFAOYSA-N
MW247.37 g/mol
LogP1.95
Rot. Bonds2

About 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyridine-2-carbothioamide

3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyridine-2-carbothioamide (PubChem CID 113335717) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyridine-2-carbothioamide
PubChem CID113335717
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1N1CC2CCCC2C1
InChIInChI=1S/C13H17N3S/c14-13(17)12-11(5-2-6-15-12)16-7-9-3-1-4-10(9)8-16/h2,5-6,9-10H,1,3-4,7-8H2,(H2,14,17)
InChIKeyJWEVETCRBQOSAI-UHFFFAOYSA-N
XLogP1.95
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 51.95
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 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyridine-2-carbothioamide?
The IUPAC name of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyridine-2-carbothioamide (CID 113335717) is 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyridine-2-carbothioamide.
What is the SMILES notation for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyridine-2-carbothioamide?
The canonical SMILES for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyridine-2-carbothioamide is NC(=S)c1ncccc1N1CC2CCCC2C1.
What is the InChIKey of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyridine-2-carbothioamide?
The InChIKey is JWEVETCRBQOSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c14-13(17)12-11(5-2-6-15-12)16-7-9-3-1-4-10(9)8-16/h2,5-6,9-10H,1,3-4,7-8H2,(H2,14,17).
What are the key properties of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyridine-2-carbothioamide?
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyridine-2-carbothioamide has a molecular weight of 247.37 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyridine-2-carbothioamide is sourced from PubChem (CID 113335717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).