3,5-dimethyl-7-thia-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one

C9H8N4OS — CID 135993697

IUPAC3,5-dimethyl-7-thia-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one
SMILESCc1nn(C)c2sc3c(=O)[nH]cnc3c12
InChIInChI=1S/C9H8N4OS/c1-4-5-6-7(8(14)11-3-10-6)15-9(5)13(2)12-4/h3H,1-2H3,(H,10,11,14)
InChIKeyYCVWBBWJVCFSQB-UHFFFAOYSA-N
MW220.26 g/mol
LogP1.18
Rot. Bonds

About 3,5-dimethyl-7-thia-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one

3,5-dimethyl-7-thia-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one (PubChem CID 135993697) has the molecular formula C9H8N4OS and a molecular weight of 220.26 g/mol. Its IUPAC name is 3,5-dimethyl-7-thia-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one.

Molecular Properties

Compound Name3,5-dimethyl-7-thia-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one
PubChem CID135993697
Molecular FormulaC9H8N4OS
Molecular Weight220.26 g/mol
Exact Mass220.04
IUPAC Name3,5-dimethyl-7-thia-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one
SMILESCc1nn(C)c2sc3c(=O)[nH]cnc3c12
InChIInChI=1S/C9H8N4OS/c1-4-5-6-7(8(14)11-3-10-6)15-9(5)13(2)12-4/h3H,1-2H3,(H,10,11,14)
InChIKeyYCVWBBWJVCFSQB-UHFFFAOYSA-N
XLogP1.18
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,5-dimethyl-7-thia-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-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 3,5-dimethyl-7-thia-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one?
The IUPAC name of 3,5-dimethyl-7-thia-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one (CID 135993697) is 3,5-dimethyl-7-thia-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one.
What is the SMILES notation for 3,5-dimethyl-7-thia-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one?
The canonical SMILES for 3,5-dimethyl-7-thia-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one is Cc1nn(C)c2sc3c(=O)[nH]cnc3c12.
What is the InChIKey of 3,5-dimethyl-7-thia-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one?
The InChIKey is YCVWBBWJVCFSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4OS/c1-4-5-6-7(8(14)11-3-10-6)15-9(5)13(2)12-4/h3H,1-2H3,(H,10,11,14).
What are the key properties of 3,5-dimethyl-7-thia-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one?
3,5-dimethyl-7-thia-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one has a molecular weight of 220.26 g/mol, XLogP of 1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-7-thia-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,11-tetraen-9-one is sourced from PubChem (CID 135993697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).