11-ethyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione

C11H13N3S — CID 82270206

IUPAC11-ethyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
SMILESCCc1cc2nc3c(c(=S)n2[nH]1)CCC3
InChIInChI=1S/C11H13N3S/c1-2-7-6-10-12-9-5-3-4-8(9)11(15)14(10)13-7/h6,13H,2-5H2,1H3
InChIKeyBCVHVVKZRGBAMV-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.44
Rot. Bonds1

About 11-ethyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione

11-ethyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione (PubChem CID 82270206) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 11-ethyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione.

Molecular Properties

Compound Name11-ethyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
PubChem CID82270206
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name11-ethyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
SMILESCCc1cc2nc3c(c(=S)n2[nH]1)CCC3
InChIInChI=1S/C11H13N3S/c1-2-7-6-10-12-9-5-3-4-8(9)11(15)14(10)13-7/h6,13H,2-5H2,1H3
InChIKeyBCVHVVKZRGBAMV-UHFFFAOYSA-N
XLogP2.44
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-ethyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The IUPAC name of 11-ethyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione (CID 82270206) is 11-ethyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione.
What is the SMILES notation for 11-ethyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The canonical SMILES for 11-ethyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione is CCc1cc2nc3c(c(=S)n2[nH]1)CCC3.
What is the InChIKey of 11-ethyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The InChIKey is BCVHVVKZRGBAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-2-7-6-10-12-9-5-3-4-8(9)11(15)14(10)13-7/h6,13H,2-5H2,1H3.
What are the key properties of 11-ethyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
11-ethyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione has a molecular weight of 219.31 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione is sourced from PubChem (CID 82270206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).