4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide

C17H22FN3OS — CID 3218304

IUPAC4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
SMILESCNC(=S)N1C2CCCC1CC(NC(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C17H22FN3OS/c1-19-17(23)21-14-3-2-4-15(21)10-13(9-14)20-16(22)11-5-7-12(18)8-6-11/h5-8,13-15H,2-4,9-10H2,1H3,(H,19,23)(H,20,22)
InChIKeyJVVSNXHYKCDIRV-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.45
Rot. Bonds2

About 4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide

4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide (PubChem CID 3218304) has the molecular formula C17H22FN3OS and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
PubChem CID3218304
Molecular FormulaC17H22FN3OS
Molecular Weight335.45 g/mol
Exact Mass335.15
IUPAC Name4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
SMILESCNC(=S)N1C2CCCC1CC(NC(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C17H22FN3OS/c1-19-17(23)21-14-3-2-4-15(21)10-13(9-14)20-16(22)11-5-7-12(18)8-6-11/h5-8,13-15H,2-4,9-10H2,1H3,(H,19,23)(H,20,22)
InChIKeyJVVSNXHYKCDIRV-UHFFFAOYSA-N
XLogP2.45
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[(1S,5R)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 11902418
(1S,5R)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 1467265
(1S,5S)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 1467264
N-cyclopentyl-3-[(4-fluorobenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 156610411
3-[(4-fluorobenzoyl)amino]-N-(2-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 3218272
(1R,5R)-3-[(4-fluorobenzoyl)amino]-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 7403583
4-methyl-N-[(1S,5R)-9-(2-methylpropylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 7403632
N-[(1S,5S)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
CID 7403615
N-[(1R,5R)-9-[(4-fluorophenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide
CID 50938169
4-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 139083931
(1R,5S)-3-[(4-ethoxybenzoyl)amino]-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 51686409
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluorobenzamide
CID 113223634

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide (CID 3218304) is 4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide is CNC(=S)N1C2CCCC1CC(NC(=O)c1ccc(F)cc1)C2.
What is the InChIKey of 4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The InChIKey is JVVSNXHYKCDIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3OS/c1-19-17(23)21-14-3-2-4-15(21)10-13(9-14)20-16(22)11-5-7-12(18)8-6-11/h5-8,13-15H,2-4,9-10H2,1H3,(H,19,23)(H,20,22).
What are the key properties of 4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide has a molecular weight of 335.45 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide is sourced from PubChem (CID 3218304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).