3-fluoro-N-[(1S,5R)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide

C17H22FN3OS — CID 11902418

IUPAC3-fluoro-N-[(1S,5R)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
SMILESCNC(=S)N1[C@@H]2CCC[C@H]1CC(NC(=O)c1cccc(F)c1)C2
InChIInChI=1S/C17H22FN3OS/c1-19-17(23)21-14-6-3-7-15(21)10-13(9-14)20-16(22)11-4-2-5-12(18)8-11/h2,4-5,8,13-15H,3,6-7,9-10H2,1H3,(H,19,23)(H,20,22)/t13?,14-,15+
InChIKeyPZBGEKSLXFTGRG-GOOCMWNKSA-N
MW335.45 g/mol
LogP2.45
Rot. Bonds2

About 3-fluoro-N-[(1S,5R)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide

3-fluoro-N-[(1S,5R)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide (PubChem CID 11902418) has the molecular formula C17H22FN3OS and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-fluoro-N-[(1S,5R)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(1S,5R)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
PubChem CID11902418
Molecular FormulaC17H22FN3OS
Molecular Weight335.45 g/mol
Exact Mass335.15
IUPAC Name3-fluoro-N-[(1S,5R)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
SMILESCNC(=S)N1[C@@H]2CCC[C@H]1CC(NC(=O)c1cccc(F)c1)C2
InChIInChI=1S/C17H22FN3OS/c1-19-17(23)21-14-6-3-7-15(21)10-13(9-14)20-16(22)11-4-2-5-12(18)8-11/h2,4-5,8,13-15H,3,6-7,9-10H2,1H3,(H,19,23)(H,20,22)/t13?,14-,15+
InChIKeyPZBGEKSLXFTGRG-GOOCMWNKSA-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

4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 3218304
N-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-fluorobenzamide
CID 50903491
3-methyl-N-[(1R,5R)-9-(phenylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 98110563
3-methyl-N-[(1R,5S)-9-(phenylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 7389862
(1S,5S)-3-benzamido-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110463
(1R,5R)-3-[(4-fluorobenzoyl)amino]-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 7403583
3-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 65470115
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzamide
CID 61238981
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzamide
CID 3217171
N-[(1S,3S)-3-[(3-chlorobenzoyl)amino]cyclohexyl]-3-fluorobenzamide
CID 71561313
N-[(1S,5S)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
CID 7403615
3-(chloromethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 65470268

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1S,5R)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The IUPAC name of 3-fluoro-N-[(1S,5R)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide (CID 11902418) is 3-fluoro-N-[(1S,5R)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[(1S,5R)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[(1S,5R)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide is CNC(=S)N1[C@@H]2CCC[C@H]1CC(NC(=O)c1cccc(F)c1)C2.
What is the InChIKey of 3-fluoro-N-[(1S,5R)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The InChIKey is PZBGEKSLXFTGRG-GOOCMWNKSA-N. The full InChI is InChI=1S/C17H22FN3OS/c1-19-17(23)21-14-6-3-7-15(21)10-13(9-14)20-16(22)11-4-2-5-12(18)8-11/h2,4-5,8,13-15H,3,6-7,9-10H2,1H3,(H,19,23)(H,20,22)/t13?,14-,15+.
What are the key properties of 3-fluoro-N-[(1S,5R)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
3-fluoro-N-[(1S,5R)-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 3-fluoro-N-[(1S,5R)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide is sourced from PubChem (CID 11902418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).