5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)pyridine-2-carbothioamide

C14H19N3O2S2 — CID 114614547

IUPAC5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)N2CCCC3CCCC32)cn1
InChIInChI=1S/C14H19N3O2S2/c15-14(20)12-7-6-11(9-16-12)21(18,19)17-8-2-4-10-3-1-5-13(10)17/h6-7,9-10,13H,1-5,8H2,(H2,15,20)
InChIKeyFVEMZTUADIHAEY-UHFFFAOYSA-N
MW325.46 g/mol
LogP1.67
Rot. Bonds3

About 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)pyridine-2-carbothioamide

5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)pyridine-2-carbothioamide (PubChem CID 114614547) has the molecular formula C14H19N3O2S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)pyridine-2-carbothioamide
PubChem CID114614547
Molecular FormulaC14H19N3O2S2
Molecular Weight325.46 g/mol
Exact Mass325.09
IUPAC Name5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)N2CCCC3CCCC32)cn1
InChIInChI=1S/C14H19N3O2S2/c15-14(20)12-7-6-11(9-16-12)21(18,19)17-8-2-4-10-3-1-5-13(10)17/h6-7,9-10,13H,1-5,8H2,(H2,15,20)
InChIKeyFVEMZTUADIHAEY-UHFFFAOYSA-N
XLogP1.67
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 51.67
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-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide
CID 114614631
5-(azocan-1-ylsulfonyl)pyridine-2-carbothioamide
CID 114614086
5-(azepan-1-ylsulfonyl)pyridine-2-carbothioamide
CID 114613969
2-chloro-5-(2-cyclopentylpyrrolidin-1-yl)sulfonylpyridine
CID 47320753
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)-N-methylpyridin-2-amine
CID 65324662
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)benzenecarbothioamide
CID 65320771
[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)phenyl]methanamine
CID 65319523
5-(3-ethylpyrrolidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 114614680
5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyridine-2-carbothioamide
CID 114614175
5-(3-tert-butylpyrrolidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 114614678
5-(2,3-dimethylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide
CID 114614740

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)pyridine-2-carbothioamide?
The IUPAC name of 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)pyridine-2-carbothioamide (CID 114614547) is 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)pyridine-2-carbothioamide.
What is the SMILES notation for 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)pyridine-2-carbothioamide?
The canonical SMILES for 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)pyridine-2-carbothioamide is NC(=S)c1ccc(S(=O)(=O)N2CCCC3CCCC32)cn1.
What is the InChIKey of 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)pyridine-2-carbothioamide?
The InChIKey is FVEMZTUADIHAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S2/c15-14(20)12-7-6-11(9-16-12)21(18,19)17-8-2-4-10-3-1-5-13(10)17/h6-7,9-10,13H,1-5,8H2,(H2,15,20).
What are the key properties of 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)pyridine-2-carbothioamide?
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)pyridine-2-carbothioamide has a molecular weight of 325.46 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)pyridine-2-carbothioamide is sourced from PubChem (CID 114614547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).