3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene

C14H18N2S — CID 10131111

IUPAC3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene
SMILESCCn1ncc2c1-c1c(C)sc(C)c1CCC2
InChIInChI=1S/C14H18N2S/c1-4-16-14-11(8-15-16)6-5-7-12-9(2)17-10(3)13(12)14/h8H,4-7H2,1-3H3
InChIKeyLURXFPUMIMOPTF-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.74
Rot. Bonds1

About 3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene

3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene (PubChem CID 10131111) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene.

Molecular Properties

Compound Name3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene
PubChem CID10131111
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene
SMILESCCn1ncc2c1-c1c(C)sc(C)c1CCC2
InChIInChI=1S/C14H18N2S/c1-4-16-14-11(8-15-16)6-5-7-12-9(2)17-10(3)13(12)14/h8H,4-7H2,1-3H3
InChIKeyLURXFPUMIMOPTF-UHFFFAOYSA-N
XLogP3.74
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,7,9-Trimethyl-2,4,5,6-tetrahydro-8-thia-1,2-diaza-cyclopenta[e]azulene
CID 9794644
UR97LQ3DH9
CID 9859861
1,7,9-Trimethyl-1,4,5,6-tetrahydro-8-thia-1,2-diaza-cyclopenta[e]azulene
CID 9860183
1,6,8-Trimethyl-4,5-dihydro-1H-7-thia-1,2-diaza-as-indacene
CID 10176799
1,6,8-Trimethyl-1,4-dihydro-5,7-dithia-1,2-diaza-as-indacene
CID 10220333
1-Isopropyl-7,9-dimethyl-1,4,5,6-tetrahydro-8-thia-1,2-diaza-cyclopenta[e]azulene
CID 44330514
7,9-Dichloro-1-ethyl-1,4,5,6-tetrahydro-8-thia-1,2-diaza-cyclopenta[e]azulene
CID 44330566
7,9-Dichloro-1-methyl-1,4,5,6-tetrahydro-8-thia-1,2-diaza-cyclopenta[e]azulene
CID 44330567
7,9-Dimethyl-1-propyl-1,4,5,6-tetrahydro-8-thia-1,2-diaza-cyclopenta[e]azulene
CID 44330694
7,9-Dimethyl-1-phenyl-1,4,5,6-tetrahydro-8-thia-1,2-diaza-cyclopenta[e]azulene
CID 9817612
2,6,8-Trimethyl-4,5-dihydro-2H-7-thia-1,2-diaza-as-indacene
CID 44330554
5,5,7,9-Tetramethyl-1,4,5,6-tetrahydro-8-thia-1,2-diaza-cyclopenta[e]azulene
CID 44330515

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene?
The IUPAC name of 3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene (CID 10131111) is 3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene.
What is the SMILES notation for 3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene?
The canonical SMILES for 3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene is CCn1ncc2c1-c1c(C)sc(C)c1CCC2.
What is the InChIKey of 3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene?
The InChIKey is LURXFPUMIMOPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-4-16-14-11(8-15-16)6-5-7-12-9(2)17-10(3)13(12)14/h8H,4-7H2,1-3H3.
What are the key properties of 3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene?
3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene has a molecular weight of 246.38 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,10-tetraene is sourced from PubChem (CID 10131111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).