7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1,3,5,8,11-pentaene

C9H6N2S — CID 173086302

IUPAC7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1,3,5,8,11-pentaene
SMILESC1=Cc2c3c(sc2=C1)=NCN=C3
InChIInChI=1S/C9H6N2S/c1-2-6-7-4-10-5-11-9(7)12-8(6)3-1/h1-4H,5H2
InChIKeyFUDLMECGFNIIIG-UHFFFAOYSA-N
MW174.23 g/mol
LogP0.56
Rot. Bonds

About 7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1,3,5,8,11-pentaene

7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1,3,5,8,11-pentaene (PubChem CID 173086302) has the molecular formula C9H6N2S and a molecular weight of 174.23 g/mol. Its IUPAC name is 7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1,3,5,8,11-pentaene.

Molecular Properties

Compound Name7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1,3,5,8,11-pentaene
PubChem CID173086302
Molecular FormulaC9H6N2S
Molecular Weight174.23 g/mol
Exact Mass174.03
IUPAC Name7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1,3,5,8,11-pentaene
SMILESC1=Cc2c3c(sc2=C1)=NCN=C3
InChIInChI=1S/C9H6N2S/c1-2-6-7-4-10-5-11-9(7)12-8(6)3-1/h1-4H,5H2
InChIKeyFUDLMECGFNIIIG-UHFFFAOYSA-N
XLogP0.56
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.23
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1,3,5,8,11-pentaene?
The IUPAC name of 7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1,3,5,8,11-pentaene (CID 173086302) is 7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1,3,5,8,11-pentaene.
What is the SMILES notation for 7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1,3,5,8,11-pentaene?
The canonical SMILES for 7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1,3,5,8,11-pentaene is C1=Cc2c3c(sc2=C1)=NCN=C3.
What is the InChIKey of 7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1,3,5,8,11-pentaene?
The InChIKey is FUDLMECGFNIIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S/c1-2-6-7-4-10-5-11-9(7)12-8(6)3-1/h1-4H,5H2.
What are the key properties of 7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1,3,5,8,11-pentaene?
7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1,3,5,8,11-pentaene has a molecular weight of 174.23 g/mol, XLogP of 0.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1,3,5,8,11-pentaene is sourced from PubChem (CID 173086302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).