1-[3-(dimethylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone

C13H16N4OS — CID 14622389

IUPAC1-[3-(dimethylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone
SMILESCC(=O)N1CCc2c(sc3ncnc(N(C)C)c23)C1
InChIInChI=1S/C13H16N4OS/c1-8(18)17-5-4-9-10(6-17)19-13-11(9)12(16(2)3)14-7-15-13/h7H,4-6H2,1-3H3
InChIKeySQGYXNKHCGNVBO-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.66
Rot. Bonds1

About 1-[3-(dimethylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone

1-[3-(dimethylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone (PubChem CID 14622389) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone.

Molecular Properties

Compound Name1-[3-(dimethylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone
PubChem CID14622389
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name1-[3-(dimethylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone
SMILESCC(=O)N1CCc2c(sc3ncnc(N(C)C)c23)C1
InChIInChI=1S/C13H16N4OS/c1-8(18)17-5-4-9-10(6-17)19-13-11(9)12(16(2)3)14-7-15-13/h7H,4-6H2,1-3H3
InChIKeySQGYXNKHCGNVBO-UHFFFAOYSA-N
XLogP1.66
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone?
The IUPAC name of 1-[3-(dimethylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone (CID 14622389) is 1-[3-(dimethylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone.
What is the SMILES notation for 1-[3-(dimethylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone?
The canonical SMILES for 1-[3-(dimethylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone is CC(=O)N1CCc2c(sc3ncnc(N(C)C)c23)C1.
What is the InChIKey of 1-[3-(dimethylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone?
The InChIKey is SQGYXNKHCGNVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-8(18)17-5-4-9-10(6-17)19-13-11(9)12(16(2)3)14-7-15-13/h7H,4-6H2,1-3H3.
What are the key properties of 1-[3-(dimethylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone?
1-[3-(dimethylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone has a molecular weight of 276.37 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone is sourced from PubChem (CID 14622389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).