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6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene

C11H8N2S — CID 139785585

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene
SMILESC1=C2C=c3ncccc3=NC=C2SC1
InChIInChI=1S/C11H8N2S/c1-2-9-10(12-4-1)6-8-3-5-14-11(8)7-13-9/h1-4,6-7H,5H2
InChIKeyLFAPTLNYSRMHKJ-UHFFFAOYSA-N
MW200.27 g/mol
LogP1.01
Rot. Bonds

About 6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene

6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene (PubChem CID 139785585) has the molecular formula C11H8N2S and a molecular weight of 200.27 g/mol. Its IUPAC name is 6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene.

Molecular Properties

Compound Name6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene
PubChem CID139785585
Molecular FormulaC11H8N2S
Molecular Weight200.27 g/mol
Exact Mass200.04
IUPAC Name6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene
SMILESC1=C2C=c3ncccc3=NC=C2SC1
InChIInChI=1S/C11H8N2S/c1-2-9-10(12-4-1)6-8-3-5-14-11(8)7-13-9/h1-4,6-7H,5H2
InChIKeyLFAPTLNYSRMHKJ-UHFFFAOYSA-N
XLogP1.01
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene?
The IUPAC name of 6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene (CID 139785585) is 6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene.
What is the SMILES notation for 6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene?
The canonical SMILES for 6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene is C1=C2C=c3ncccc3=NC=C2SC1.
What is the InChIKey of 6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene?
The InChIKey is LFAPTLNYSRMHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2S/c1-2-9-10(12-4-1)6-8-3-5-14-11(8)7-13-9/h1-4,6-7H,5H2.
What are the key properties of 6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene?
6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene has a molecular weight of 200.27 g/mol, XLogP of 1.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene is sourced from PubChem (CID 139785585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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