3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene

C9H6N2S — CID 67626617

IUPAC3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene
SMILESC1=Nc2c3c(ncc2=C1)=CCS3
InChIInChI=1S/C9H6N2S/c1-3-10-8-6(1)5-11-7-2-4-12-9(7)8/h1-3,5H,4H2
InChIKeyWTPYEAQTOXHDMT-UHFFFAOYSA-N
MW174.23 g/mol
LogP0.46
Rot. Bonds

About 3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene

3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene (PubChem CID 67626617) has the molecular formula C9H6N2S and a molecular weight of 174.23 g/mol. Its IUPAC name is 3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene.

Molecular Properties

Compound Name3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene
PubChem CID67626617
Molecular FormulaC9H6N2S
Molecular Weight174.23 g/mol
Exact Mass174.03
IUPAC Name3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene
SMILESC1=Nc2c3c(ncc2=C1)=CCS3
InChIInChI=1S/C9H6N2S/c1-3-10-8-6(1)5-11-7-2-4-12-9(7)8/h1-3,5H,4H2
InChIKeyWTPYEAQTOXHDMT-UHFFFAOYSA-N
XLogP0.46
TPSA25.25 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 ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene?
The IUPAC name of 3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene (CID 67626617) is 3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene.
What is the SMILES notation for 3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene?
The canonical SMILES for 3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene is C1=Nc2c3c(ncc2=C1)=CCS3.
What is the InChIKey of 3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene?
The InChIKey is WTPYEAQTOXHDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S/c1-3-10-8-6(1)5-11-7-2-4-12-9(7)8/h1-3,5H,4H2.
What are the key properties of 3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene?
3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene has a molecular weight of 174.23 g/mol, XLogP of 0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene is sourced from PubChem (CID 67626617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).