10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C7H6N4OS — CID 15337421

IUPAC10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESO=c1c2cn[nH]c2nc2n1CCS2
InChIInChI=1S/C7H6N4OS/c12-6-4-3-8-10-5(4)9-7-11(6)1-2-13-7/h3H,1-2H2,(H,8,10)
InChIKeyYRNYWDVGAVTREF-UHFFFAOYSA-N
MW194.22 g/mol
LogP0.23
Rot. Bonds

About 10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 15337421) has the molecular formula C7H6N4OS and a molecular weight of 194.22 g/mol. Its IUPAC name is 10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID15337421
Molecular FormulaC7H6N4OS
Molecular Weight194.22 g/mol
Exact Mass194.03
IUPAC Name10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESO=c1c2cn[nH]c2nc2n1CCS2
InChIInChI=1S/C7H6N4OS/c12-6-4-3-8-10-5(4)9-7-11(6)1-2-13-7/h3H,1-2H2,(H,8,10)
InChIKeyYRNYWDVGAVTREF-UHFFFAOYSA-N
XLogP0.23
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-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 10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of 10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 15337421) is 10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for 10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is O=c1c2cn[nH]c2nc2n1CCS2.
What is the InChIKey of 10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is YRNYWDVGAVTREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4OS/c12-6-4-3-8-10-5(4)9-7-11(6)1-2-13-7/h3H,1-2H2,(H,8,10).
What are the key properties of 10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 194.22 g/mol, XLogP of 0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 15337421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).