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

C7H12N2OS — CID 84766326

IUPAC5-(2-aminoethyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one
SMILESNCCN1C(=O)C2CC1CS2
InChIInChI=1S/C7H12N2OS/c8-1-2-9-5-3-6(7(9)10)11-4-5/h5-6H,1-4,8H2
InChIKeyBZFOQONQMJRBMO-UHFFFAOYSA-N
MW172.25 g/mol
LogP-0.34
Rot. Bonds2

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

5-(2-aminoethyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one (PubChem CID 84766326) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 5-(2-aminoethyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one.

Molecular Properties

Compound Name5-(2-aminoethyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one
PubChem CID84766326
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name5-(2-aminoethyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one
SMILESNCCN1C(=O)C2CC1CS2
InChIInChI=1S/C7H12N2OS/c8-1-2-9-5-3-6(7(9)10)11-4-5/h5-6H,1-4,8H2
InChIKeyBZFOQONQMJRBMO-UHFFFAOYSA-N
XLogP-0.34
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,4S)-2-(2-aminoethyl)-2-azabicyclo[2.2.1]heptan-3-one
CID 139516955
5-[2-(aminomethyl)phenyl]-2-thia-5-azabicyclo[2.2.1]heptan-6-one
CID 84797057
5-(2-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one
CID 84800025
4-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
CID 84796188
2-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
CID 84796190
2-[(1S,4S)-5-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanamine
CID 24787188
2-(2-aminoethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 84658476
1-(2-aminoethyl)-3,3,5-trimethylpyrrolidin-2-one
CID 174564313
(3R,4S)-1-(2-aminoethyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 166506249
3-(2-aminoethyl)-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 82147805
4-(2-aminoethyl)thiomorpholine-3,5-dione
CID 104570964
2-[2-[2-(aminomethyl)phenyl]ethyl]-2-azabicyclo[2.1.1]hexan-3-one
CID 84693572

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one?
The IUPAC name of 5-(2-aminoethyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one (CID 84766326) is 5-(2-aminoethyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one.
What is the SMILES notation for 5-(2-aminoethyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one?
The canonical SMILES for 5-(2-aminoethyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one is NCCN1C(=O)C2CC1CS2.
What is the InChIKey of 5-(2-aminoethyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one?
The InChIKey is BZFOQONQMJRBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c8-1-2-9-5-3-6(7(9)10)11-4-5/h5-6H,1-4,8H2.
What are the key properties of 5-(2-aminoethyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one?
5-(2-aminoethyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one has a molecular weight of 172.25 g/mol, XLogP of -0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one is sourced from PubChem (CID 84766326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).