N-[(1R,5R)-9-[(4-fluorophenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide

C20H28FN3OS — CID 50938169

IUPACN-[(1R,5R)-9-[(4-fluorophenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C20H28FN3OS/c1-20(2,3)18(25)22-15-11-16-5-4-6-17(12-15)24(16)19(26)23-14-9-7-13(21)8-10-14/h7-10,15-17H,4-6,11-12H2,1-3H3,(H,22,25)(H,23,26)/t16-,17-/m1/s1
InChIKeyHEYGGEODYJRMIB-IAGOWNOFSA-N
MW377.53 g/mol
LogP4.07
Rot. Bonds2

About N-[(1R,5R)-9-[(4-fluorophenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide

N-[(1R,5R)-9-[(4-fluorophenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide (PubChem CID 50938169) has the molecular formula C20H28FN3OS and a molecular weight of 377.53 g/mol. Its IUPAC name is N-[(1R,5R)-9-[(4-fluorophenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(1R,5R)-9-[(4-fluorophenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide
PubChem CID50938169
Molecular FormulaC20H28FN3OS
Molecular Weight377.53 g/mol
Exact Mass377.19
IUPAC NameN-[(1R,5R)-9-[(4-fluorophenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C20H28FN3OS/c1-20(2,3)18(25)22-15-11-16-5-4-6-17(12-15)24(16)19(26)23-14-9-7-13(21)8-10-14/h7-10,15-17H,4-6,11-12H2,1-3H3,(H,22,25)(H,23,26)/t16-,17-/m1/s1
InChIKeyHEYGGEODYJRMIB-IAGOWNOFSA-N
XLogP4.07
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.07
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

N-[(1S,5R)-9-[(2-ethylphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide
CID 11901106
3-acetamido-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 3218280
(1R,5R)-3-(2,2-dimethylpropanoylamino)-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110472
N-[(1S,5S)-9-[(4-methoxyphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide
CID 50937875
4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 3218304
N-[9-(3-fluorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide
CID 3218384
N-[(1S,5S)-9-(3-fluorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide
CID 50938173
(1S,5S)-N-(4-fluorophenyl)-3-[(2-methylbenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110480
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
(1R,5S)-3-[(4-ethoxybenzoyl)amino]-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 51686409
3-fluoro-N-[(1S,5R)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 11902418

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R)-9-[(4-fluorophenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(1R,5R)-9-[(4-fluorophenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide (CID 50938169) is N-[(1R,5R)-9-[(4-fluorophenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(1R,5R)-9-[(4-fluorophenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(1R,5R)-9-[(4-fluorophenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C(=S)Nc1ccc(F)cc1.
What is the InChIKey of N-[(1R,5R)-9-[(4-fluorophenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide?
The InChIKey is HEYGGEODYJRMIB-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H28FN3OS/c1-20(2,3)18(25)22-15-11-16-5-4-6-17(12-15)24(16)19(26)23-14-9-7-13(21)8-10-14/h7-10,15-17H,4-6,11-12H2,1-3H3,(H,22,25)(H,23,26)/t16-,17-/m1/s1.
What are the key properties of N-[(1R,5R)-9-[(4-fluorophenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide?
N-[(1R,5R)-9-[(4-fluorophenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide has a molecular weight of 377.53 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R)-9-[(4-fluorophenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 50938169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).