7-propan-2-yl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile

C18H32N2S — CID 166975278

IUPAC7-propan-2-yl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile
SMILESCC(C)C1CCCCCC2CC(CCCC1)SC(C#N)N2
InChIInChI=1S/C18H32N2S/c1-14(2)15-8-4-3-5-10-16-12-17(11-7-6-9-15)21-18(13-19)20-16/h14-18,20H,3-12H2,1-2H3
InChIKeyLGQOYZAJIUHJDA-UHFFFAOYSA-N
MW308.53 g/mol
LogP5.10
Rot. Bonds1

About 7-propan-2-yl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile

7-propan-2-yl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile (PubChem CID 166975278) has the molecular formula C18H32N2S and a molecular weight of 308.53 g/mol. Its IUPAC name is 7-propan-2-yl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile.

Molecular Properties

Compound Name7-propan-2-yl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile
PubChem CID166975278
Molecular FormulaC18H32N2S
Molecular Weight308.53 g/mol
Exact Mass308.23
IUPAC Name7-propan-2-yl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile
SMILESCC(C)C1CCCCCC2CC(CCCC1)SC(C#N)N2
InChIInChI=1S/C18H32N2S/c1-14(2)15-8-4-3-5-10-16-12-17(11-7-6-9-15)21-18(13-19)20-16/h14-18,20H,3-12H2,1-2H3
InChIKeyLGQOYZAJIUHJDA-UHFFFAOYSA-N
XLogP5.10
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 ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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6-Propan-2-yl-12-thia-14-azatricyclo[9.3.2.01,16]hexadecane-13-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile?
The IUPAC name of 7-propan-2-yl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile (CID 166975278) is 7-propan-2-yl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile.
What is the SMILES notation for 7-propan-2-yl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile?
The canonical SMILES for 7-propan-2-yl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile is CC(C)C1CCCCCC2CC(CCCC1)SC(C#N)N2.
What is the InChIKey of 7-propan-2-yl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile?
The InChIKey is LGQOYZAJIUHJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2S/c1-14(2)15-8-4-3-5-10-16-12-17(11-7-6-9-15)21-18(13-19)20-16/h14-18,20H,3-12H2,1-2H3.
What are the key properties of 7-propan-2-yl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile?
7-propan-2-yl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile has a molecular weight of 308.53 g/mol, XLogP of 5.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile is sourced from PubChem (CID 166975278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).