5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-3-thione

C9H7N3S — CID 135810293

IUPAC5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-3-thione
SMILESCc1nc2cccc3[nH]c(=S)c1n23
InChIInChI=1S/C9H7N3S/c1-5-8-9(13)11-7-4-2-3-6(10-5)12(7)8/h2-4H,1H3,(H,11,13)
InChIKeyNJWWYFPSNFGQOQ-UHFFFAOYSA-N
MW189.24 g/mol
LogP2.29
Rot. Bonds

About 5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-3-thione

5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-3-thione (PubChem CID 135810293) has the molecular formula C9H7N3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-3-thione.

Molecular Properties

Compound Name5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-3-thione
PubChem CID135810293
Molecular FormulaC9H7N3S
Molecular Weight189.24 g/mol
Exact Mass189.04
IUPAC Name5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-3-thione
SMILESCc1nc2cccc3[nH]c(=S)c1n23
InChIInChI=1S/C9H7N3S/c1-5-8-9(13)11-7-4-2-3-6(10-5)12(7)8/h2-4H,1H3,(H,11,13)
InChIKeyNJWWYFPSNFGQOQ-UHFFFAOYSA-N
XLogP2.29
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-3-thione?
The IUPAC name of 5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-3-thione (CID 135810293) is 5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-3-thione.
What is the SMILES notation for 5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-3-thione?
The canonical SMILES for 5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-3-thione is Cc1nc2cccc3[nH]c(=S)c1n23.
What is the InChIKey of 5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-3-thione?
The InChIKey is NJWWYFPSNFGQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3S/c1-5-8-9(13)11-7-4-2-3-6(10-5)12(7)8/h2-4H,1H3,(H,11,13).
What are the key properties of 5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-3-thione?
5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-3-thione has a molecular weight of 189.24 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-3-thione is sourced from PubChem (CID 135810293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).