4,5-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile

C13H9N3OS — CID 12862375

IUPAC4,5-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile
SMILESCc1sc2nc3ccc(C#N)cn3c(=O)c2c1C
InChIInChI=1S/C13H9N3OS/c1-7-8(2)18-12-11(7)13(17)16-6-9(5-14)3-4-10(16)15-12/h3-4,6H,1-2H3
InChIKeyJTGSYHJIVGMEJO-UHFFFAOYSA-N
MW255.30 g/mol
LogP2.40
Rot. Bonds

About 4,5-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile

4,5-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile (PubChem CID 12862375) has the molecular formula C13H9N3OS and a molecular weight of 255.30 g/mol. Its IUPAC name is 4,5-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile.

Molecular Properties

Compound Name4,5-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile
PubChem CID12862375
Molecular FormulaC13H9N3OS
Molecular Weight255.30 g/mol
Exact Mass255.05
IUPAC Name4,5-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile
SMILESCc1sc2nc3ccc(C#N)cn3c(=O)c2c1C
InChIInChI=1S/C13H9N3OS/c1-7-8(2)18-12-11(7)13(17)16-6-9(5-14)3-4-10(16)15-12/h3-4,6H,1-2H3
InChIKeyJTGSYHJIVGMEJO-UHFFFAOYSA-N
XLogP2.40
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile?
The IUPAC name of 4,5-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile (CID 12862375) is 4,5-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile.
What is the SMILES notation for 4,5-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile?
The canonical SMILES for 4,5-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile is Cc1sc2nc3ccc(C#N)cn3c(=O)c2c1C.
What is the InChIKey of 4,5-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile?
The InChIKey is JTGSYHJIVGMEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3OS/c1-7-8(2)18-12-11(7)13(17)16-6-9(5-14)3-4-10(16)15-12/h3-4,6H,1-2H3.
What are the key properties of 4,5-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile?
4,5-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile has a molecular weight of 255.30 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile is sourced from PubChem (CID 12862375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).