ethyl N-(2-aminoethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboximidothioate

C11H22N4S — CID 134194689

IUPACethyl N-(2-aminoethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboximidothioate
SMILESCCS/C(=N\CCN)N1C2CCC1CNC2
InChIInChI=1S/C11H22N4S/c1-2-16-11(14-6-5-12)15-9-3-4-10(15)8-13-7-9/h9-10,13H,2-8,12H2,1H3/b14-11-
InChIKeyGCKXVNXYWZNHRP-KAMYIIQDSA-N
MW242.39 g/mol
LogP0.49
Rot. Bonds3

About ethyl N-(2-aminoethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboximidothioate

ethyl N-(2-aminoethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboximidothioate (PubChem CID 134194689) has the molecular formula C11H22N4S and a molecular weight of 242.39 g/mol. Its IUPAC name is ethyl N-(2-aminoethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboximidothioate.

Molecular Properties

Compound Nameethyl N-(2-aminoethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboximidothioate
PubChem CID134194689
Molecular FormulaC11H22N4S
Molecular Weight242.39 g/mol
Exact Mass242.16
IUPAC Nameethyl N-(2-aminoethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboximidothioate
SMILESCCS/C(=N\CCN)N1C2CCC1CNC2
InChIInChI=1S/C11H22N4S/c1-2-16-11(14-6-5-12)15-9-3-4-10(15)8-13-7-9/h9-10,13H,2-8,12H2,1H3/b14-11-
InChIKeyGCKXVNXYWZNHRP-KAMYIIQDSA-N
XLogP0.49
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-aminoethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboximidothioate?
The IUPAC name of ethyl N-(2-aminoethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboximidothioate (CID 134194689) is ethyl N-(2-aminoethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboximidothioate.
What is the SMILES notation for ethyl N-(2-aminoethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboximidothioate?
The canonical SMILES for ethyl N-(2-aminoethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboximidothioate is CCS/C(=N\CCN)N1C2CCC1CNC2.
What is the InChIKey of ethyl N-(2-aminoethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboximidothioate?
The InChIKey is GCKXVNXYWZNHRP-KAMYIIQDSA-N. The full InChI is InChI=1S/C11H22N4S/c1-2-16-11(14-6-5-12)15-9-3-4-10(15)8-13-7-9/h9-10,13H,2-8,12H2,1H3/b14-11-.
What are the key properties of ethyl N-(2-aminoethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboximidothioate?
ethyl N-(2-aminoethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboximidothioate has a molecular weight of 242.39 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-aminoethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboximidothioate is sourced from PubChem (CID 134194689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).