3-(2-methyl-2-azabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile

C19H22N2S2 — CID 69187104

IUPAC3-(2-methyl-2-azabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile
SMILESCN1C2CCC(C2)CC1CC(C#N)(c1cccs1)c1cccs1
InChIInChI=1S/C19H22N2S2/c1-21-15-7-6-14(10-15)11-16(21)12-19(13-20,17-4-2-8-22-17)18-5-3-9-23-18/h2-5,8-9,14-16H,6-7,10-12H2,1H3
InChIKeyGIGZMINXAPKVQF-UHFFFAOYSA-N
MW342.53 g/mol
LogP4.88
Rot. Bonds4

About 3-(2-methyl-2-azabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile

3-(2-methyl-2-azabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile (PubChem CID 69187104) has the molecular formula C19H22N2S2 and a molecular weight of 342.53 g/mol. Its IUPAC name is 3-(2-methyl-2-azabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile.

Molecular Properties

Compound Name3-(2-methyl-2-azabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile
PubChem CID69187104
Molecular FormulaC19H22N2S2
Molecular Weight342.53 g/mol
Exact Mass342.12
IUPAC Name3-(2-methyl-2-azabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile
SMILESCN1C2CCC(C2)CC1CC(C#N)(c1cccs1)c1cccs1
InChIInChI=1S/C19H22N2S2/c1-21-15-7-6-14(10-15)11-16(21)12-19(13-20,17-4-2-8-22-17)18-5-3-9-23-18/h2-5,8-9,14-16H,6-7,10-12H2,1H3
InChIKeyGIGZMINXAPKVQF-UHFFFAOYSA-N
XLogP4.88
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-2-azabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile?
The IUPAC name of 3-(2-methyl-2-azabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile (CID 69187104) is 3-(2-methyl-2-azabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile.
What is the SMILES notation for 3-(2-methyl-2-azabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile?
The canonical SMILES for 3-(2-methyl-2-azabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile is CN1C2CCC(C2)CC1CC(C#N)(c1cccs1)c1cccs1.
What is the InChIKey of 3-(2-methyl-2-azabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile?
The InChIKey is GIGZMINXAPKVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2S2/c1-21-15-7-6-14(10-15)11-16(21)12-19(13-20,17-4-2-8-22-17)18-5-3-9-23-18/h2-5,8-9,14-16H,6-7,10-12H2,1H3.
What are the key properties of 3-(2-methyl-2-azabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile?
3-(2-methyl-2-azabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile has a molecular weight of 342.53 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-2-azabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile is sourced from PubChem (CID 69187104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).