8-sulfanylidene-4-thia-1,9-diazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-13-one

C10H10N2OS2 — CID 102518841

IUPAC8-sulfanylidene-4-thia-1,9-diazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-13-one
SMILESO=C1CCC2NC(=S)c3ccsc3CN12
InChIInChI=1S/C10H10N2OS2/c13-9-2-1-8-11-10(14)6-3-4-15-7(6)5-12(8)9/h3-4,8H,1-2,5H2,(H,11,14)
InChIKeyDKBHUYNHIQHFKJ-UHFFFAOYSA-N
MW238.34 g/mol
LogP1.48
Rot. Bonds

About 8-sulfanylidene-4-thia-1,9-diazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-13-one

8-sulfanylidene-4-thia-1,9-diazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-13-one (PubChem CID 102518841) has the molecular formula C10H10N2OS2 and a molecular weight of 238.34 g/mol. Its IUPAC name is 8-sulfanylidene-4-thia-1,9-diazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-13-one.

Molecular Properties

Compound Name8-sulfanylidene-4-thia-1,9-diazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-13-one
PubChem CID102518841
Molecular FormulaC10H10N2OS2
Molecular Weight238.34 g/mol
Exact Mass238.02
IUPAC Name8-sulfanylidene-4-thia-1,9-diazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-13-one
SMILESO=C1CCC2NC(=S)c3ccsc3CN12
InChIInChI=1S/C10H10N2OS2/c13-9-2-1-8-11-10(14)6-3-4-15-7(6)5-12(8)9/h3-4,8H,1-2,5H2,(H,11,14)
InChIKeyDKBHUYNHIQHFKJ-UHFFFAOYSA-N
XLogP1.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-sulfanylidene-4-thia-1,9-diazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-13-one 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 8-sulfanylidene-4-thia-1,9-diazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-13-one?
The IUPAC name of 8-sulfanylidene-4-thia-1,9-diazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-13-one (CID 102518841) is 8-sulfanylidene-4-thia-1,9-diazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-13-one.
What is the SMILES notation for 8-sulfanylidene-4-thia-1,9-diazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-13-one?
The canonical SMILES for 8-sulfanylidene-4-thia-1,9-diazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-13-one is O=C1CCC2NC(=S)c3ccsc3CN12.
What is the InChIKey of 8-sulfanylidene-4-thia-1,9-diazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-13-one?
The InChIKey is DKBHUYNHIQHFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS2/c13-9-2-1-8-11-10(14)6-3-4-15-7(6)5-12(8)9/h3-4,8H,1-2,5H2,(H,11,14).
What are the key properties of 8-sulfanylidene-4-thia-1,9-diazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-13-one?
8-sulfanylidene-4-thia-1,9-diazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-13-one has a molecular weight of 238.34 g/mol, XLogP of 1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-sulfanylidene-4-thia-1,9-diazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-13-one is sourced from PubChem (CID 102518841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).