11-methyl-3,5-bis(methylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

C12H15N3S3 — CID 697184

IUPAC11-methyl-3,5-bis(methylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESCSc1nc(SC)c2c3c(sc2n1)CN(C)CC3
InChIInChI=1S/C12H15N3S3/c1-15-5-4-7-8(6-15)18-11-9(7)10(16-2)13-12(14-11)17-3/h4-6H2,1-3H3
InChIKeyQTKQXOBTDSOHBK-UHFFFAOYSA-N
MW297.47 g/mol
LogP3.12
Rot. Bonds2

About 11-methyl-3,5-bis(methylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

11-methyl-3,5-bis(methylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (PubChem CID 697184) has the molecular formula C12H15N3S3 and a molecular weight of 297.47 g/mol. Its IUPAC name is 11-methyl-3,5-bis(methylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.

Molecular Properties

Compound Name11-methyl-3,5-bis(methylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
PubChem CID697184
Molecular FormulaC12H15N3S3
Molecular Weight297.47 g/mol
Exact Mass297.04
IUPAC Name11-methyl-3,5-bis(methylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESCSc1nc(SC)c2c3c(sc2n1)CN(C)CC3
InChIInChI=1S/C12H15N3S3/c1-15-5-4-7-8(6-15)18-11-9(7)10(16-2)13-12(14-11)17-3/h4-6H2,1-3H3
InChIKeyQTKQXOBTDSOHBK-UHFFFAOYSA-N
XLogP3.12
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-3,5-bis(methylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The IUPAC name of 11-methyl-3,5-bis(methylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (CID 697184) is 11-methyl-3,5-bis(methylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.
What is the SMILES notation for 11-methyl-3,5-bis(methylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The canonical SMILES for 11-methyl-3,5-bis(methylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is CSc1nc(SC)c2c3c(sc2n1)CN(C)CC3.
What is the InChIKey of 11-methyl-3,5-bis(methylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The InChIKey is QTKQXOBTDSOHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S3/c1-15-5-4-7-8(6-15)18-11-9(7)10(16-2)13-12(14-11)17-3/h4-6H2,1-3H3.
What are the key properties of 11-methyl-3,5-bis(methylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
11-methyl-3,5-bis(methylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene has a molecular weight of 297.47 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-3,5-bis(methylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is sourced from PubChem (CID 697184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).