11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione

C9H6N4S2 — CID 3000839

IUPAC11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione
SMILESCc1ccc2c(n1)sc1c(=S)nn[nH]c12
InChIInChI=1S/C9H6N4S2/c1-4-2-3-5-6-7(15-9(5)10-4)8(14)12-13-11-6/h2-3H,1H3,(H,11,12,14)
InChIKeyQFLHJODVLMVAQJ-UHFFFAOYSA-N
MW234.31 g/mol
LogP2.61
Rot. Bonds

About 11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione

11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione (PubChem CID 3000839) has the molecular formula C9H6N4S2 and a molecular weight of 234.31 g/mol. Its IUPAC name is 11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione.

Molecular Properties

Compound Name11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione
PubChem CID3000839
Molecular FormulaC9H6N4S2
Molecular Weight234.31 g/mol
Exact Mass234.00
IUPAC Name11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione
SMILESCc1ccc2c(n1)sc1c(=S)nn[nH]c12
InChIInChI=1S/C9H6N4S2/c1-4-2-3-5-6-7(15-9(5)10-4)8(14)12-13-11-6/h2-3H,1H3,(H,11,12,14)
InChIKeyQFLHJODVLMVAQJ-UHFFFAOYSA-N
XLogP2.61
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-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 11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione?
The IUPAC name of 11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione (CID 3000839) is 11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione.
What is the SMILES notation for 11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione?
The canonical SMILES for 11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione is Cc1ccc2c(n1)sc1c(=S)nn[nH]c12.
What is the InChIKey of 11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione?
The InChIKey is QFLHJODVLMVAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4S2/c1-4-2-3-5-6-7(15-9(5)10-4)8(14)12-13-11-6/h2-3H,1H3,(H,11,12,14).
What are the key properties of 11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione?
11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione has a molecular weight of 234.31 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione is sourced from PubChem (CID 3000839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).