11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione

C11H9N3S2 — CID 2815921

IUPAC11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione
SMILESCc1cc(C)c2c(n1)sc1c(=S)nc[nH]c12
InChIInChI=1S/C11H9N3S2/c1-5-3-6(2)14-11-7(5)8-9(16-11)10(15)13-4-12-8/h3-4H,1-2H3,(H,12,13,15)
InChIKeyKXWLGYGITGCNOX-UHFFFAOYSA-N
MW247.35 g/mol
LogP3.52
Rot. Bonds

About 11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione

11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione (PubChem CID 2815921) has the molecular formula C11H9N3S2 and a molecular weight of 247.35 g/mol. Its IUPAC name is 11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione.

Molecular Properties

Compound Name11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione
PubChem CID2815921
Molecular FormulaC11H9N3S2
Molecular Weight247.35 g/mol
Exact Mass247.02
IUPAC Name11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione
SMILESCc1cc(C)c2c(n1)sc1c(=S)nc[nH]c12
InChIInChI=1S/C11H9N3S2/c1-5-3-6(2)14-11-7(5)8-9(16-11)10(15)13-4-12-8/h3-4H,1-2H3,(H,12,13,15)
InChIKeyKXWLGYGITGCNOX-UHFFFAOYSA-N
XLogP3.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione?
The IUPAC name of 11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione (CID 2815921) is 11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione.
What is the SMILES notation for 11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione?
The canonical SMILES for 11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione is Cc1cc(C)c2c(n1)sc1c(=S)nc[nH]c12.
What is the InChIKey of 11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione?
The InChIKey is KXWLGYGITGCNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S2/c1-5-3-6(2)14-11-7(5)8-9(16-11)10(15)13-4-12-8/h3-4H,1-2H3,(H,12,13,15).
What are the key properties of 11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione?
11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione has a molecular weight of 247.35 g/mol, XLogP of 3.52, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione is sourced from PubChem (CID 2815921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).