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

C12H21N3OS — CID 5024760

IUPACN-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)butanamide
SMILESCCCC(=O)NC(=S)NC1CN2CCC1CC2
InChIInChI=1S/C12H21N3OS/c1-2-3-11(16)14-12(17)13-10-8-15-6-4-9(10)5-7-15/h9-10H,2-8H2,1H3,(H2,13,14,16,17)
InChIKeyXPRZVBGVIKVMTA-UHFFFAOYSA-N
MW255.39 g/mol
LogP0.87
Rot. Bonds3

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

N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)butanamide (PubChem CID 5024760) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)butanamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)butanamide
PubChem CID5024760
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)butanamide
SMILESCCCC(=O)NC(=S)NC1CN2CCC1CC2
InChIInChI=1S/C12H21N3OS/c1-2-3-11(16)14-12(17)13-10-8-15-6-4-9(10)5-7-15/h9-10H,2-8H2,1H3,(H2,13,14,16,17)
InChIKeyXPRZVBGVIKVMTA-UHFFFAOYSA-N
XLogP0.87
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-azabicyclo[2.2.2]octan-3-yl)-3-butylthiourea
CID 115571033
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methylpropyl)thiourea
CID 115571037
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methoxyethyl)thiourea
CID 115571035
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)propanamide
CID 16794770
N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-4-ethoxybenzamide
CID 4029681
1-azabicyclo[2.2.2]octan-3-ylcarbamodithioic acid
CID 118728052
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-pentan-2-ylacetamide
CID 60690885
N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-2-methoxy-3-methylbenzamide
CID 3971029
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide
CID 952725
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(cyclopropylamino)acetamide
CID 60687389
7-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)heptanamide
CID 24703971
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(propylamino)oxolane-3-carboxamide
CID 66255543

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)butanamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)butanamide (CID 5024760) is N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)butanamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)butanamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)butanamide is CCCC(=O)NC(=S)NC1CN2CCC1CC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)butanamide?
The InChIKey is XPRZVBGVIKVMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-2-3-11(16)14-12(17)13-10-8-15-6-4-9(10)5-7-15/h9-10H,2-8H2,1H3,(H2,13,14,16,17).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)butanamide?
N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)butanamide has a molecular weight of 255.39 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)butanamide is sourced from PubChem (CID 5024760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).