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

C15H20N2O2S2 — CID 65320771

IUPAC3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(S(=O)(=O)N2CCCC3CCCC32)c1
InChIInChI=1S/C15H20N2O2S2/c16-15(20)12-5-1-7-13(10-12)21(18,19)17-9-3-6-11-4-2-8-14(11)17/h1,5,7,10-11,14H,2-4,6,8-9H2,(H2,16,20)
InChIKeyZSJDAHSLFSNWGA-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.27
Rot. Bonds3

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

3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)benzenecarbothioamide (PubChem CID 65320771) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)benzenecarbothioamide
PubChem CID65320771
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(S(=O)(=O)N2CCCC3CCCC32)c1
InChIInChI=1S/C15H20N2O2S2/c16-15(20)12-5-1-7-13(10-12)21(18,19)17-9-3-6-11-4-2-8-14(11)17/h1,5,7,10-11,14H,2-4,6,8-9H2,(H2,16,20)
InChIKeyZSJDAHSLFSNWGA-UHFFFAOYSA-N
XLogP2.27
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-cyclopropyl-1-(3-methylphenyl)sulfonylpyrrolidine
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CID 114614547
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CID 40882510
[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)phenyl]methanamine
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CID 65319145
3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzenecarbothioamide
CID 43592174
3-(2-ethylmorpholin-4-yl)sulfonylbenzenecarbothioamide
CID 43562909
1-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)phenyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)benzenecarbothioamide?
The IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)benzenecarbothioamide (CID 65320771) is 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)benzenecarbothioamide.
What is the SMILES notation for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)benzenecarbothioamide?
The canonical SMILES for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)benzenecarbothioamide is NC(=S)c1cccc(S(=O)(=O)N2CCCC3CCCC32)c1.
What is the InChIKey of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)benzenecarbothioamide?
The InChIKey is ZSJDAHSLFSNWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c16-15(20)12-5-1-7-13(10-12)21(18,19)17-9-3-6-11-4-2-8-14(11)17/h1,5,7,10-11,14H,2-4,6,8-9H2,(H2,16,20).
What are the key properties of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)benzenecarbothioamide?
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)benzenecarbothioamide has a molecular weight of 324.47 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)benzenecarbothioamide is sourced from PubChem (CID 65320771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).