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

C16H21FN2S — CID 65320854

IUPAC2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(F)cc1CN1CCCC2CCCC21
InChIInChI=1S/C16H21FN2S/c17-13-6-7-14(16(18)20)12(9-13)10-19-8-2-4-11-3-1-5-15(11)19/h6-7,9,11,15H,1-5,8,10H2,(H2,18,20)
InChIKeyHXUUNDGDYJVVGU-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.22
Rot. Bonds3

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

2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-fluorobenzenecarbothioamide (PubChem CID 65320854) has the molecular formula C16H21FN2S and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-fluorobenzenecarbothioamide
PubChem CID65320854
Molecular FormulaC16H21FN2S
Molecular Weight292.42 g/mol
Exact Mass292.14
IUPAC Name2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(F)cc1CN1CCCC2CCCC21
InChIInChI=1S/C16H21FN2S/c17-13-6-7-14(16(18)20)12(9-13)10-19-8-2-4-11-3-1-5-15(11)19/h6-7,9,11,15H,1-5,8,10H2,(H2,18,20)
InChIKeyHXUUNDGDYJVVGU-UHFFFAOYSA-N
XLogP3.22
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-fluorobenzenecarbothioamide
CID 64764316
1-[(2-carbamothioyl-5-fluorophenyl)methyl]piperidine-3-carboxamide
CID 64763390
1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 63462733
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide
CID 63293024
4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 114797722
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62893453
2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide
CID 63292628
2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzenecarbothioamide
CID 64763763
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-fluorobenzoic acid
CID 106699329
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,3-difluorobenzenecarbothioamide
CID 107935053
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(2,4-difluorophenyl)ethanone
CID 43228924
4-fluoro-2-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 64765430

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-fluorobenzenecarbothioamide?
The IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-fluorobenzenecarbothioamide (CID 65320854) is 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-fluorobenzenecarbothioamide is NC(=S)c1ccc(F)cc1CN1CCCC2CCCC21.
What is the InChIKey of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-fluorobenzenecarbothioamide?
The InChIKey is HXUUNDGDYJVVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2S/c17-13-6-7-14(16(18)20)12(9-13)10-19-8-2-4-11-3-1-5-15(11)19/h6-7,9,11,15H,1-5,8,10H2,(H2,18,20).
What are the key properties of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-fluorobenzenecarbothioamide?
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-fluorobenzenecarbothioamide has a molecular weight of 292.42 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 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-ylmethyl)-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 65320854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).