5-[2-(aminomethyl)phenyl]-2-thia-5-azabicyclo[2.2.1]heptan-6-one

C12H14N2OS — CID 84797057

IUPAC5-[2-(aminomethyl)phenyl]-2-thia-5-azabicyclo[2.2.1]heptan-6-one
SMILESNCc1ccccc1N1C(=O)C2CC1CS2
InChIInChI=1S/C12H14N2OS/c13-6-8-3-1-2-4-10(8)14-9-5-11(12(14)15)16-7-9/h1-4,9,11H,5-7,13H2
InChIKeyOVDQMFSLZUPOQG-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.37
Rot. Bonds2

About 5-[2-(aminomethyl)phenyl]-2-thia-5-azabicyclo[2.2.1]heptan-6-one

5-[2-(aminomethyl)phenyl]-2-thia-5-azabicyclo[2.2.1]heptan-6-one (PubChem CID 84797057) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 5-[2-(aminomethyl)phenyl]-2-thia-5-azabicyclo[2.2.1]heptan-6-one.

Molecular Properties

Compound Name5-[2-(aminomethyl)phenyl]-2-thia-5-azabicyclo[2.2.1]heptan-6-one
PubChem CID84797057
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name5-[2-(aminomethyl)phenyl]-2-thia-5-azabicyclo[2.2.1]heptan-6-one
SMILESNCc1ccccc1N1C(=O)C2CC1CS2
InChIInChI=1S/C12H14N2OS/c13-6-8-3-1-2-4-10(8)14-9-5-11(12(14)15)16-7-9/h1-4,9,11H,5-7,13H2
InChIKeyOVDQMFSLZUPOQG-UHFFFAOYSA-N
XLogP1.37
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one
CID 84800025
2-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
CID 84796190
2-[2-(aminomethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 84785427
2-[2-[2-(aminomethyl)phenyl]ethyl]-2-azabicyclo[2.1.1]hexan-3-one
CID 84693572
5-(2-aminoethyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one
CID 84766326
2-[2-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 84794621
4-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
CID 84796188
[2-(3,5-dimethylpiperidin-1-yl)phenyl]methanamine
CID 43199915
1-[2-(aminomethyl)phenyl]-3-methylpyrrolidine-2,5-dione
CID 61038416
3-[2-(aminomethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 105458812
1-[2-(aminomethyl)phenyl]-4-hydroxypyrrolidin-2-one
CID 168703041
3-[2-(aminomethyl)phenyl]-5-methyl-1,3-oxazolidin-2-one
CID 105458799

Frequently Asked Questions

What is the IUPAC name of 5-[2-(aminomethyl)phenyl]-2-thia-5-azabicyclo[2.2.1]heptan-6-one?
The IUPAC name of 5-[2-(aminomethyl)phenyl]-2-thia-5-azabicyclo[2.2.1]heptan-6-one (CID 84797057) is 5-[2-(aminomethyl)phenyl]-2-thia-5-azabicyclo[2.2.1]heptan-6-one.
What is the SMILES notation for 5-[2-(aminomethyl)phenyl]-2-thia-5-azabicyclo[2.2.1]heptan-6-one?
The canonical SMILES for 5-[2-(aminomethyl)phenyl]-2-thia-5-azabicyclo[2.2.1]heptan-6-one is NCc1ccccc1N1C(=O)C2CC1CS2.
What is the InChIKey of 5-[2-(aminomethyl)phenyl]-2-thia-5-azabicyclo[2.2.1]heptan-6-one?
The InChIKey is OVDQMFSLZUPOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c13-6-8-3-1-2-4-10(8)14-9-5-11(12(14)15)16-7-9/h1-4,9,11H,5-7,13H2.
What are the key properties of 5-[2-(aminomethyl)phenyl]-2-thia-5-azabicyclo[2.2.1]heptan-6-one?
5-[2-(aminomethyl)phenyl]-2-thia-5-azabicyclo[2.2.1]heptan-6-one has a molecular weight of 234.32 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(aminomethyl)phenyl]-2-thia-5-azabicyclo[2.2.1]heptan-6-one is sourced from PubChem (CID 84797057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).