7-ethyl-14-thia-16-azabicyclo[11.3.1]heptadecane-15-carbonitrile

C18H32N2S — CID 166975242

IUPAC7-ethyl-14-thia-16-azabicyclo[11.3.1]heptadecane-15-carbonitrile
SMILESCCC1CCCCCC2CC(CCCCC1)SC(C#N)N2
InChIInChI=1S/C18H32N2S/c1-2-15-9-5-3-7-11-16-13-17(12-8-4-6-10-15)21-18(14-19)20-16/h15-18,20H,2-13H2,1H3
InChIKeyDPUJSDNKXFOTFC-UHFFFAOYSA-N
MW308.53 g/mol
LogP5.24
Rot. Bonds1

About 7-ethyl-14-thia-16-azabicyclo[11.3.1]heptadecane-15-carbonitrile

7-ethyl-14-thia-16-azabicyclo[11.3.1]heptadecane-15-carbonitrile (PubChem CID 166975242) has the molecular formula C18H32N2S and a molecular weight of 308.53 g/mol. Its IUPAC name is 7-ethyl-14-thia-16-azabicyclo[11.3.1]heptadecane-15-carbonitrile.

Molecular Properties

Compound Name7-ethyl-14-thia-16-azabicyclo[11.3.1]heptadecane-15-carbonitrile
PubChem CID166975242
Molecular FormulaC18H32N2S
Molecular Weight308.53 g/mol
Exact Mass308.23
IUPAC Name7-ethyl-14-thia-16-azabicyclo[11.3.1]heptadecane-15-carbonitrile
SMILESCCC1CCCCCC2CC(CCCCC1)SC(C#N)N2
InChIInChI=1S/C18H32N2S/c1-2-15-9-5-3-7-11-16-13-17(12-8-4-6-10-15)21-18(14-19)20-16/h15-18,20H,2-13H2,1H3
InChIKeyDPUJSDNKXFOTFC-UHFFFAOYSA-N
XLogP5.24
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.53
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-14-thia-16-azabicyclo[11.3.1]heptadecane-15-carbonitrile?
The IUPAC name of 7-ethyl-14-thia-16-azabicyclo[11.3.1]heptadecane-15-carbonitrile (CID 166975242) is 7-ethyl-14-thia-16-azabicyclo[11.3.1]heptadecane-15-carbonitrile.
What is the SMILES notation for 7-ethyl-14-thia-16-azabicyclo[11.3.1]heptadecane-15-carbonitrile?
The canonical SMILES for 7-ethyl-14-thia-16-azabicyclo[11.3.1]heptadecane-15-carbonitrile is CCC1CCCCCC2CC(CCCCC1)SC(C#N)N2.
What is the InChIKey of 7-ethyl-14-thia-16-azabicyclo[11.3.1]heptadecane-15-carbonitrile?
The InChIKey is DPUJSDNKXFOTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2S/c1-2-15-9-5-3-7-11-16-13-17(12-8-4-6-10-15)21-18(14-19)20-16/h15-18,20H,2-13H2,1H3.
What are the key properties of 7-ethyl-14-thia-16-azabicyclo[11.3.1]heptadecane-15-carbonitrile?
7-ethyl-14-thia-16-azabicyclo[11.3.1]heptadecane-15-carbonitrile has a molecular weight of 308.53 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-14-thia-16-azabicyclo[11.3.1]heptadecane-15-carbonitrile is sourced from PubChem (CID 166975242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).