11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dithione

C11H14N3S3+ — CID 4743396

IUPAC11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dithione
SMILESCC[NH+]1CCc2c(sc3[nH]c(=S)[nH]c(=S)c23)C1
InChIInChI=1S/C11H13N3S3/c1-2-14-4-3-6-7(5-14)17-10-8(6)9(15)12-11(16)13-10/h2-5H2,1H3,(H2,12,13,15,16)/p+1
InChIKeyFUPYBTPPRHUERR-UHFFFAOYSA-O
MW284.45 g/mol
LogP1.98
Rot. Bonds1

About 11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dithione

11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dithione (PubChem CID 4743396) has the molecular formula C11H14N3S3+ and a molecular weight of 284.45 g/mol. Its IUPAC name is 11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dithione.

Molecular Properties

Compound Name11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dithione
PubChem CID4743396
Molecular FormulaC11H14N3S3+
Molecular Weight284.45 g/mol
Exact Mass284.03
IUPAC Name11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dithione
SMILESCC[NH+]1CCc2c(sc3[nH]c(=S)[nH]c(=S)c23)C1
InChIInChI=1S/C11H13N3S3/c1-2-14-4-3-6-7(5-14)17-10-8(6)9(15)12-11(16)13-10/h2-5H2,1H3,(H2,12,13,15,16)/p+1
InChIKeyFUPYBTPPRHUERR-UHFFFAOYSA-O
XLogP1.98
TPSA36.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dithione 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-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dithione?
The IUPAC name of 11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dithione (CID 4743396) is 11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dithione.
What is the SMILES notation for 11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dithione?
The canonical SMILES for 11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dithione is CC[NH+]1CCc2c(sc3[nH]c(=S)[nH]c(=S)c23)C1.
What is the InChIKey of 11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dithione?
The InChIKey is FUPYBTPPRHUERR-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13N3S3/c1-2-14-4-3-6-7(5-14)17-10-8(6)9(15)12-11(16)13-10/h2-5H2,1H3,(H2,12,13,15,16)/p+1.
What are the key properties of 11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dithione?
11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dithione has a molecular weight of 284.45 g/mol, XLogP of 1.98, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dithione is sourced from PubChem (CID 4743396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).