N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-4-ethoxybenzamide

C17H23N3O2S — CID 4029681

IUPACN-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)NC2CN3CCC2CC3)cc1
InChIInChI=1S/C17H23N3O2S/c1-2-22-14-5-3-13(4-6-14)16(21)19-17(23)18-15-11-20-9-7-12(15)8-10-20/h3-6,12,15H,2,7-11H2,1H3,(H2,18,19,21,23)
InChIKeyKBYWRNQATHEDRY-UHFFFAOYSA-N
MW333.46 g/mol
LogP1.78
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-4-ethoxybenzamide

N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-4-ethoxybenzamide (PubChem CID 4029681) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-4-ethoxybenzamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-4-ethoxybenzamide
PubChem CID4029681
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)NC2CN3CCC2CC3)cc1
InChIInChI=1S/C17H23N3O2S/c1-2-22-14-5-3-13(4-6-14)16(21)19-17(23)18-15-11-20-9-7-12(15)8-10-20/h3-6,12,15H,2,7-11H2,1H3,(H2,18,19,21,23)
InChIKeyKBYWRNQATHEDRY-UHFFFAOYSA-N
XLogP1.78
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-propoxybenzamide
CID 5136899
N-(4-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121545
4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4948914
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide
CID 24707260
N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)butanamide
CID 5024760
4-ethoxy-N-[(4-hydroxyphenyl)carbamothioyl]benzamide
CID 4948819
4-[(4-ethoxybenzoyl)carbamothioylamino]-N-hydroxybenzamide
CID 172645991
N-(4-ethoxyphenyl)-4-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]benzamide
CID 8614526
4-ethoxy-N-(2-methoxyethylcarbamothioyl)benzamide
CID 2218771
N-(cyclohexylcarbamothioyl)-4-(2-ethoxyethoxy)benzamide
CID 17112920
4-[(6-acetamido-3-pyridinyl)oxy]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 22897176
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-methoxyphenoxy)benzamide
CID 10154995

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-4-ethoxybenzamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-4-ethoxybenzamide (CID 4029681) is N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-4-ethoxybenzamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-4-ethoxybenzamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)NC2CN3CCC2CC3)cc1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-4-ethoxybenzamide?
The InChIKey is KBYWRNQATHEDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-2-22-14-5-3-13(4-6-14)16(21)19-17(23)18-15-11-20-9-7-12(15)8-10-20/h3-6,12,15H,2,7-11H2,1H3,(H2,18,19,21,23).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-4-ethoxybenzamide?
N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-4-ethoxybenzamide has a molecular weight of 333.46 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-4-ethoxybenzamide is sourced from PubChem (CID 4029681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).