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

C13H17N3O2S2 — CID 114614631

IUPAC5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)N2CC3CCCC3C2)cn1
InChIInChI=1S/C13H17N3O2S2/c14-13(19)12-5-4-11(6-15-12)20(17,18)16-7-9-2-1-3-10(9)8-16/h4-6,9-10H,1-3,7-8H2,(H2,14,19)
InChIKeyWUIKWIYCSFKTSR-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.14
Rot. Bonds3

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

5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide (PubChem CID 114614631) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide
PubChem CID114614631
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)N2CC3CCCC3C2)cn1
InChIInChI=1S/C13H17N3O2S2/c14-13(19)12-5-4-11(6-15-12)20(17,18)16-7-9-2-1-3-10(9)8-16/h4-6,9-10H,1-3,7-8H2,(H2,14,19)
InChIKeyWUIKWIYCSFKTSR-UHFFFAOYSA-N
XLogP1.14
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dihydroxypyrrolidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106669527
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)pyridine-2-carbothioamide
CID 114614547
5-(azepan-1-ylsulfonyl)pyridine-2-carbothioamide
CID 114613969
5-(azocan-1-ylsulfonyl)pyridine-2-carbothioamide
CID 114614086
5-(3-ethylpyrrolidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 114614680
5-(3-tert-butylpyrrolidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 114614678
5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyridine-2-carbothioamide
CID 114614175
N-[1-[(6-carbamothioyl-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]acetamide
CID 114614666
5-(2-ethylmorpholin-4-yl)sulfonylpyridine-2-carbothioamide
CID 114614163
5-(2,3,5-trimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 114614762
5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyridine-2-carbothioamide
CID 114614439
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide
CID 106597687

Frequently Asked Questions

What is the IUPAC name of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide?
The IUPAC name of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide (CID 114614631) is 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide.
What is the SMILES notation for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide?
The canonical SMILES for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide is NC(=S)c1ccc(S(=O)(=O)N2CC3CCCC3C2)cn1.
What is the InChIKey of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide?
The InChIKey is WUIKWIYCSFKTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c14-13(19)12-5-4-11(6-15-12)20(17,18)16-7-9-2-1-3-10(9)8-16/h4-6,9-10H,1-3,7-8H2,(H2,14,19).
What are the key properties of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide?
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide has a molecular weight of 311.43 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide is sourced from PubChem (CID 114614631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).