4,6-dimethyl-5-thia-2,8,10,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,6,8,10,12-hexaene

C10H8N4S — CID 58289197

IUPAC4,6-dimethyl-5-thia-2,8,10,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,6,8,10,12-hexaene
SMILESCc1sc(C)c2nc3nccnc3nc12
InChIInChI=1S/C10H8N4S/c1-5-7-8(6(2)15-5)14-10-9(13-7)11-3-4-12-10/h3-4H,1-2H3
InChIKeySMHDWRSOQOWFOG-UHFFFAOYSA-N
MW216.27 g/mol
LogP2.25
Rot. Bonds

About 4,6-dimethyl-5-thia-2,8,10,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,6,8,10,12-hexaene

4,6-dimethyl-5-thia-2,8,10,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,6,8,10,12-hexaene (PubChem CID 58289197) has the molecular formula C10H8N4S and a molecular weight of 216.27 g/mol. Its IUPAC name is 4,6-dimethyl-5-thia-2,8,10,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,6,8,10,12-hexaene.

Molecular Properties

Compound Name4,6-dimethyl-5-thia-2,8,10,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,6,8,10,12-hexaene
PubChem CID58289197
Molecular FormulaC10H8N4S
Molecular Weight216.27 g/mol
Exact Mass216.05
IUPAC Name4,6-dimethyl-5-thia-2,8,10,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,6,8,10,12-hexaene
SMILESCc1sc(C)c2nc3nccnc3nc12
InChIInChI=1S/C10H8N4S/c1-5-7-8(6(2)15-5)14-10-9(13-7)11-3-4-12-10/h3-4H,1-2H3
InChIKeySMHDWRSOQOWFOG-UHFFFAOYSA-N
XLogP2.25
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-5-thia-2,8,10,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,6,8,10,12-hexaene?
The IUPAC name of 4,6-dimethyl-5-thia-2,8,10,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,6,8,10,12-hexaene (CID 58289197) is 4,6-dimethyl-5-thia-2,8,10,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,6,8,10,12-hexaene.
What is the SMILES notation for 4,6-dimethyl-5-thia-2,8,10,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,6,8,10,12-hexaene?
The canonical SMILES for 4,6-dimethyl-5-thia-2,8,10,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,6,8,10,12-hexaene is Cc1sc(C)c2nc3nccnc3nc12.
What is the InChIKey of 4,6-dimethyl-5-thia-2,8,10,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,6,8,10,12-hexaene?
The InChIKey is SMHDWRSOQOWFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4S/c1-5-7-8(6(2)15-5)14-10-9(13-7)11-3-4-12-10/h3-4H,1-2H3.
What are the key properties of 4,6-dimethyl-5-thia-2,8,10,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,6,8,10,12-hexaene?
4,6-dimethyl-5-thia-2,8,10,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,6,8,10,12-hexaene has a molecular weight of 216.27 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-5-thia-2,8,10,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,6,8,10,12-hexaene is sourced from PubChem (CID 58289197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).