4,11,13-trimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2,5,10-tetraene;hydrochloride

C13H17ClN2S — CID 10221039

IUPAC4,11,13-trimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2,5,10-tetraene;hydrochloride
SMILESCc1sc(C)c2c1CCCc1cn(C)nc1-2.Cl
InChIInChI=1S/C13H16N2S.ClH/c1-8-11-6-4-5-10-7-15(3)14-13(10)12(11)9(2)16-8;/h7H,4-6H2,1-3H3;1H
InChIKeyMDQFQFFIYJQIPE-UHFFFAOYSA-N
MW268.81 g/mol
LogP3.68
Rot. Bonds

About 4,11,13-trimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2,5,10-tetraene;hydrochloride

4,11,13-trimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2,5,10-tetraene;hydrochloride (PubChem CID 10221039) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 4,11,13-trimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2,5,10-tetraene;hydrochloride.

Molecular Properties

Compound Name4,11,13-trimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2,5,10-tetraene;hydrochloride
PubChem CID10221039
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name4,11,13-trimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2,5,10-tetraene;hydrochloride
SMILESCc1sc(C)c2c1CCCc1cn(C)nc1-2.Cl
InChIInChI=1S/C13H16N2S.ClH/c1-8-11-6-4-5-10-7-15(3)14-13(10)12(11)9(2)16-8;/h7H,4-6H2,1-3H3;1H
InChIKeyMDQFQFFIYJQIPE-UHFFFAOYSA-N
XLogP3.68
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,11,13-trimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2,5,10-tetraene;hydrochloride?
The IUPAC name of 4,11,13-trimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2,5,10-tetraene;hydrochloride (CID 10221039) is 4,11,13-trimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2,5,10-tetraene;hydrochloride.
What is the SMILES notation for 4,11,13-trimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2,5,10-tetraene;hydrochloride?
The canonical SMILES for 4,11,13-trimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2,5,10-tetraene;hydrochloride is Cc1sc(C)c2c1CCCc1cn(C)nc1-2.Cl.
What is the InChIKey of 4,11,13-trimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2,5,10-tetraene;hydrochloride?
The InChIKey is MDQFQFFIYJQIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S.ClH/c1-8-11-6-4-5-10-7-15(3)14-13(10)12(11)9(2)16-8;/h7H,4-6H2,1-3H3;1H.
What are the key properties of 4,11,13-trimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2,5,10-tetraene;hydrochloride?
4,11,13-trimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2,5,10-tetraene;hydrochloride has a molecular weight of 268.81 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11,13-trimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2,5,10-tetraene;hydrochloride is sourced from PubChem (CID 10221039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).