7-ethyl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile

C17H30N2S — CID 166975295

IUPAC7-ethyl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile
SMILESCCC1CCCCCC2CC(CCCC1)SC(C#N)N2
InChIInChI=1S/C17H30N2S/c1-2-14-8-4-3-5-10-15-12-16(11-7-6-9-14)20-17(13-18)19-15/h14-17,19H,2-12H2,1H3
InChIKeySCQFNONCRXWGRE-UHFFFAOYSA-N
MW294.51 g/mol
LogP4.85
Rot. Bonds1

About 7-ethyl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile

7-ethyl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile (PubChem CID 166975295) has the molecular formula C17H30N2S and a molecular weight of 294.51 g/mol. Its IUPAC name is 7-ethyl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile.

Molecular Properties

Compound Name7-ethyl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile
PubChem CID166975295
Molecular FormulaC17H30N2S
Molecular Weight294.51 g/mol
Exact Mass294.21
IUPAC Name7-ethyl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile
SMILESCCC1CCCCCC2CC(CCCC1)SC(C#N)N2
InChIInChI=1S/C17H30N2S/c1-2-14-8-4-3-5-10-15-12-16(11-7-6-9-14)20-17(13-18)19-15/h14-17,19H,2-12H2,1H3
InChIKeySCQFNONCRXWGRE-UHFFFAOYSA-N
XLogP4.85
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile?
The IUPAC name of 7-ethyl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile (CID 166975295) is 7-ethyl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile.
What is the SMILES notation for 7-ethyl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile?
The canonical SMILES for 7-ethyl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile is CCC1CCCCCC2CC(CCCC1)SC(C#N)N2.
What is the InChIKey of 7-ethyl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile?
The InChIKey is SCQFNONCRXWGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2S/c1-2-14-8-4-3-5-10-15-12-16(11-7-6-9-14)20-17(13-18)19-15/h14-17,19H,2-12H2,1H3.
What are the key properties of 7-ethyl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile?
7-ethyl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile has a molecular weight of 294.51 g/mol, XLogP of 4.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile is sourced from PubChem (CID 166975295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).