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

C16H22N2OS — CID 81305590

IUPAC2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(N2CCCC3CCCC32)c1
InChIInChI=1S/C16H22N2OS/c1-19-12-7-8-13(16(17)20)15(10-12)18-9-3-5-11-4-2-6-14(11)18/h7-8,10-11,14H,2-6,9H2,1H3,(H2,17,20)
InChIKeyIFUXJUIOXGSYJZ-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.10
Rot. Bonds3

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

2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-methoxybenzenecarbothioamide (PubChem CID 81305590) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-methoxybenzenecarbothioamide
PubChem CID81305590
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(N2CCCC3CCCC32)c1
InChIInChI=1S/C16H22N2OS/c1-19-12-7-8-13(16(17)20)15(10-12)18-9-3-5-11-4-2-6-14(11)18/h7-8,10-11,14H,2-6,9H2,1H3,(H2,17,20)
InChIKeyIFUXJUIOXGSYJZ-UHFFFAOYSA-N
XLogP3.10
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.10
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 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-methoxybenzenecarbothioamide (CID 81305590) is 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)c(N2CCCC3CCCC32)c1.
What is the InChIKey of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-methoxybenzenecarbothioamide?
The InChIKey is IFUXJUIOXGSYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-19-12-7-8-13(16(17)20)15(10-12)18-9-3-5-11-4-2-6-14(11)18/h7-8,10-11,14H,2-6,9H2,1H3,(H2,17,20).
What are the key properties of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-methoxybenzenecarbothioamide?
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-methoxybenzenecarbothioamide has a molecular weight of 290.43 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 81305590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).