4-methyl-5,11-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene

C8H9N3S2 — CID 107646519

IUPAC4-methyl-5,11-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene
SMILESCc1nn2c3c(nc2s1)CCSC3
InChIInChI=1S/C8H9N3S2/c1-5-10-11-7-4-12-3-2-6(7)9-8(11)13-5/h2-4H2,1H3
InChIKeyBGWCDFKDPAOKCV-UHFFFAOYSA-N
MW211.31 g/mol
LogP1.89
Rot. Bonds

About 4-methyl-5,11-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene

4-methyl-5,11-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene (PubChem CID 107646519) has the molecular formula C8H9N3S2 and a molecular weight of 211.31 g/mol. Its IUPAC name is 4-methyl-5,11-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene.

Molecular Properties

Compound Name4-methyl-5,11-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene
PubChem CID107646519
Molecular FormulaC8H9N3S2
Molecular Weight211.31 g/mol
Exact Mass211.02
IUPAC Name4-methyl-5,11-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene
SMILESCc1nn2c3c(nc2s1)CCSC3
InChIInChI=1S/C8H9N3S2/c1-5-10-11-7-4-12-3-2-6(7)9-8(11)13-5/h2-4H2,1H3
InChIKeyBGWCDFKDPAOKCV-UHFFFAOYSA-N
XLogP1.89
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-methyl-5,11-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5,11-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene?
The IUPAC name of 4-methyl-5,11-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene (CID 107646519) is 4-methyl-5,11-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene.
What is the SMILES notation for 4-methyl-5,11-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene?
The canonical SMILES for 4-methyl-5,11-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene is Cc1nn2c3c(nc2s1)CCSC3.
What is the InChIKey of 4-methyl-5,11-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene?
The InChIKey is BGWCDFKDPAOKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S2/c1-5-10-11-7-4-12-3-2-6(7)9-8(11)13-5/h2-4H2,1H3.
What are the key properties of 4-methyl-5,11-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene?
4-methyl-5,11-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene has a molecular weight of 211.31 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5,11-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene is sourced from PubChem (CID 107646519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).