6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

C9H10N4OS — CID 22401671

IUPAC6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESCn1ncc2c(=O)n3c(nc21)SCCC3
InChIInChI=1S/C9H10N4OS/c1-12-7-6(5-10-12)8(14)13-3-2-4-15-9(13)11-7/h5H,2-4H2,1H3
InChIKeySWGPNIZBESEOMW-UHFFFAOYSA-N
MW222.27 g/mol
LogP0.63
Rot. Bonds

About 6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (PubChem CID 22401671) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
PubChem CID22401671
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESCn1ncc2c(=O)n3c(nc21)SCCC3
InChIInChI=1S/C9H10N4OS/c1-12-7-6(5-10-12)8(14)13-3-2-4-15-9(13)11-7/h5H,2-4H2,1H3
InChIKeySWGPNIZBESEOMW-UHFFFAOYSA-N
XLogP0.63
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-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 6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The IUPAC name of 6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (CID 22401671) is 6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.
What is the SMILES notation for 6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The canonical SMILES for 6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is Cn1ncc2c(=O)n3c(nc21)SCCC3.
What is the InChIKey of 6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The InChIKey is SWGPNIZBESEOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS/c1-12-7-6(5-10-12)8(14)13-3-2-4-15-9(13)11-7/h5H,2-4H2,1H3.
What are the key properties of 6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one has a molecular weight of 222.27 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is sourced from PubChem (CID 22401671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).