6-amino-5-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3,6,8-tetraene-4-carbonitrile

C11H9N3S — CID 23820445

IUPAC6-amino-5-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3,6,8-tetraene-4-carbonitrile
SMILESN#Cc1sc(N)c2cc3c(nc12)CCC3
InChIInChI=1S/C11H9N3S/c12-5-9-10-7(11(13)15-9)4-6-2-1-3-8(6)14-10/h4H,1-3,13H2
InChIKeyHHCWJULLULHQGG-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.24
Rot. Bonds

About 6-amino-5-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3,6,8-tetraene-4-carbonitrile

6-amino-5-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3,6,8-tetraene-4-carbonitrile (PubChem CID 23820445) has the molecular formula C11H9N3S and a molecular weight of 215.28 g/mol. Its IUPAC name is 6-amino-5-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3,6,8-tetraene-4-carbonitrile.

Molecular Properties

Compound Name6-amino-5-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3,6,8-tetraene-4-carbonitrile
PubChem CID23820445
Molecular FormulaC11H9N3S
Molecular Weight215.28 g/mol
Exact Mass215.05
IUPAC Name6-amino-5-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3,6,8-tetraene-4-carbonitrile
SMILESN#Cc1sc(N)c2cc3c(nc12)CCC3
InChIInChI=1S/C11H9N3S/c12-5-9-10-7(11(13)15-9)4-6-2-1-3-8(6)14-10/h4H,1-3,13H2
InChIKeyHHCWJULLULHQGG-UHFFFAOYSA-N
XLogP2.24
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3,6,8-tetraene-4-carbonitrile?
The IUPAC name of 6-amino-5-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3,6,8-tetraene-4-carbonitrile (CID 23820445) is 6-amino-5-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3,6,8-tetraene-4-carbonitrile.
What is the SMILES notation for 6-amino-5-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3,6,8-tetraene-4-carbonitrile?
The canonical SMILES for 6-amino-5-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3,6,8-tetraene-4-carbonitrile is N#Cc1sc(N)c2cc3c(nc12)CCC3.
What is the InChIKey of 6-amino-5-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3,6,8-tetraene-4-carbonitrile?
The InChIKey is HHCWJULLULHQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S/c12-5-9-10-7(11(13)15-9)4-6-2-1-3-8(6)14-10/h4H,1-3,13H2.
What are the key properties of 6-amino-5-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3,6,8-tetraene-4-carbonitrile?
6-amino-5-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3,6,8-tetraene-4-carbonitrile has a molecular weight of 215.28 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3,6,8-tetraene-4-carbonitrile is sourced from PubChem (CID 23820445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).