N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-phenylthiochromen-4-imine

C22H21ClN2S — CID 572878

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-phenylthiochromen-4-imine
SMILESClc1ccc2sc(-c3ccccc3)c/c(=N\C3CN4CCC3CC4)c2c1
InChIInChI=1S/C22H21ClN2S/c23-17-6-7-21-18(12-17)19(13-22(26-21)16-4-2-1-3-5-16)24-20-14-25-10-8-15(20)9-11-25/h1-7,12-13,15,20H,8-11,14H2/b24-19+
InChIKeyAXFZDFAJXJUMOH-LYBHJNIJSA-N
MW380.94 g/mol
LogP5.22
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-phenylthiochromen-4-imine

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-phenylthiochromen-4-imine (PubChem CID 572878) has the molecular formula C22H21ClN2S and a molecular weight of 380.94 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-phenylthiochromen-4-imine.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-phenylthiochromen-4-imine
PubChem CID572878
Molecular FormulaC22H21ClN2S
Molecular Weight380.94 g/mol
Exact Mass380.11
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-phenylthiochromen-4-imine
SMILESClc1ccc2sc(-c3ccccc3)c/c(=N\C3CN4CCC3CC4)c2c1
InChIInChI=1S/C22H21ClN2S/c23-17-6-7-21-18(12-17)19(13-22(26-21)16-4-2-1-3-5-16)24-20-14-25-10-8-15(20)9-11-25/h1-7,12-13,15,20H,8-11,14H2/b24-19+
InChIKeyAXFZDFAJXJUMOH-LYBHJNIJSA-N
XLogP5.22
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.94
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-phenylthiochromen-4-imine?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-phenylthiochromen-4-imine (CID 572878) is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-phenylthiochromen-4-imine.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-phenylthiochromen-4-imine?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-phenylthiochromen-4-imine is Clc1ccc2sc(-c3ccccc3)c/c(=N\C3CN4CCC3CC4)c2c1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-phenylthiochromen-4-imine?
The InChIKey is AXFZDFAJXJUMOH-LYBHJNIJSA-N. The full InChI is InChI=1S/C22H21ClN2S/c23-17-6-7-21-18(12-17)19(13-22(26-21)16-4-2-1-3-5-16)24-20-14-25-10-8-15(20)9-11-25/h1-7,12-13,15,20H,8-11,14H2/b24-19+.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-phenylthiochromen-4-imine?
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-phenylthiochromen-4-imine has a molecular weight of 380.94 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 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-yl)-6-chloro-2-phenylthiochromen-4-imine is sourced from PubChem (CID 572878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).