5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione

C17H16N2S — CID 58255666

IUPAC5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione
SMILESCc1c(-c2cccnc2)cc2c3c1CCN3C(=S)CC2
InChIInChI=1S/C17H16N2S/c1-11-14-6-8-19-16(20)5-4-12(17(14)19)9-15(11)13-3-2-7-18-10-13/h2-3,7,9-10H,4-6,8H2,1H3
InChIKeyJVRCAQPURXRCFP-UHFFFAOYSA-N
MW280.40 g/mol
LogP3.69
Rot. Bonds1

About 5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione

5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione (PubChem CID 58255666) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione.

Molecular Properties

Compound Name5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione
PubChem CID58255666
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione
SMILESCc1c(-c2cccnc2)cc2c3c1CCN3C(=S)CC2
InChIInChI=1S/C17H16N2S/c1-11-14-6-8-19-16(20)5-4-12(17(14)19)9-15(11)13-3-2-7-18-10-13/h2-3,7,9-10H,4-6,8H2,1H3
InChIKeyJVRCAQPURXRCFP-UHFFFAOYSA-N
XLogP3.69
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione?
The IUPAC name of 5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione (CID 58255666) is 5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione.
What is the SMILES notation for 5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione?
The canonical SMILES for 5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione is Cc1c(-c2cccnc2)cc2c3c1CCN3C(=S)CC2.
What is the InChIKey of 5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione?
The InChIKey is JVRCAQPURXRCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-11-14-6-8-19-16(20)5-4-12(17(14)19)9-15(11)13-3-2-7-18-10-13/h2-3,7,9-10H,4-6,8H2,1H3.
What are the key properties of 5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione?
5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione has a molecular weight of 280.40 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione is sourced from PubChem (CID 58255666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).