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

C8H8N4OS — CID 610342

IUPAC5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one
SMILESCn1cc2c(=O)n3c(nc2n1)SCC3
InChIInChI=1S/C8H8N4OS/c1-11-4-5-6(10-11)9-8-12(7(5)13)2-3-14-8/h4H,2-3H2,1H3
InChIKeyZAMIDGSQGOCPHD-UHFFFAOYSA-N
MW208.25 g/mol
LogP0.24
Rot. Bonds

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

5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one (PubChem CID 610342) has the molecular formula C8H8N4OS and a molecular weight of 208.25 g/mol. Its IUPAC name is 5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one.

Molecular Properties

Compound Name5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one
PubChem CID610342
Molecular FormulaC8H8N4OS
Molecular Weight208.25 g/mol
Exact Mass208.04
IUPAC Name5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one
SMILESCn1cc2c(=O)n3c(nc2n1)SCC3
InChIInChI=1S/C8H8N4OS/c1-11-4-5-6(10-11)9-8-12(7(5)13)2-3-14-8/h4H,2-3H2,1H3
InChIKeyZAMIDGSQGOCPHD-UHFFFAOYSA-N
XLogP0.24
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one?
The IUPAC name of 5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one (CID 610342) is 5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one.
What is the SMILES notation for 5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one?
The canonical SMILES for 5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one is Cn1cc2c(=O)n3c(nc2n1)SCC3.
What is the InChIKey of 5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one?
The InChIKey is ZAMIDGSQGOCPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4OS/c1-11-4-5-6(10-11)9-8-12(7(5)13)2-3-14-8/h4H,2-3H2,1H3.
What are the key properties of 5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one?
5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one has a molecular weight of 208.25 g/mol, XLogP of 0.24, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one is sourced from PubChem (CID 610342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).