N-(dithiophen-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

C16H20N2S2 — CID 43763538

IUPACN-(dithiophen-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1csc(C(NC2CN3CCC2CC3)c2cccs2)c1
InChIInChI=1S/C16H20N2S2/c1-3-14(19-9-1)16(15-4-2-10-20-15)17-13-11-18-7-5-12(13)6-8-18/h1-4,9-10,12-13,16-17H,5-8,11H2
InChIKeyXFKPMDMHAFYBSI-UHFFFAOYSA-N
MW304.48 g/mol
LogP3.58
Rot. Bonds4

About N-(dithiophen-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

N-(dithiophen-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43763538) has the molecular formula C16H20N2S2 and a molecular weight of 304.48 g/mol. Its IUPAC name is N-(dithiophen-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(dithiophen-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43763538
Molecular FormulaC16H20N2S2
Molecular Weight304.48 g/mol
Exact Mass304.11
IUPAC NameN-(dithiophen-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1csc(C(NC2CN3CCC2CC3)c2cccs2)c1
InChIInChI=1S/C16H20N2S2/c1-3-14(19-9-1)16(15-4-2-10-20-15)17-13-11-18-7-5-12(13)6-8-18/h1-4,9-10,12-13,16-17H,5-8,11H2
InChIKeyXFKPMDMHAFYBSI-UHFFFAOYSA-N
XLogP3.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(dithiophen-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(dithiophen-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine (CID 43763538) is N-(dithiophen-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(dithiophen-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(dithiophen-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine is c1csc(C(NC2CN3CCC2CC3)c2cccs2)c1.
What is the InChIKey of N-(dithiophen-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is XFKPMDMHAFYBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S2/c1-3-14(19-9-1)16(15-4-2-10-20-15)17-13-11-18-7-5-12(13)6-8-18/h1-4,9-10,12-13,16-17H,5-8,11H2.
What are the key properties of N-(dithiophen-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
N-(dithiophen-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 304.48 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dithiophen-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43763538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).