6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

C8H6N4OS — CID 609734

IUPAC6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESCn1ncc2c(=O)n3ccsc3nc21
InChIInChI=1S/C8H6N4OS/c1-11-6-5(4-9-11)7(13)12-2-3-14-8(12)10-6/h2-4H,1H3
InChIKeyBJRGPHUGHNOFHY-UHFFFAOYSA-N
MW206.23 g/mol
LogP0.64
Rot. Bonds

About 6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (PubChem CID 609734) has the molecular formula C8H6N4OS and a molecular weight of 206.23 g/mol. Its IUPAC name is 6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.

Molecular Properties

Compound Name6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
PubChem CID609734
Molecular FormulaC8H6N4OS
Molecular Weight206.23 g/mol
Exact Mass206.03
IUPAC Name6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESCn1ncc2c(=O)n3ccsc3nc21
InChIInChI=1S/C8H6N4OS/c1-11-6-5(4-9-11)7(13)12-2-3-14-8(12)10-6/h2-4H,1H3
InChIKeyBJRGPHUGHNOFHY-UHFFFAOYSA-N
XLogP0.64
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,5-Dimethyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 219764
1-Methyl-1,5-dihydropyrazolo(3,4-d)pyrimidin-4-one
CID 135439714
Pyrazolo(3,4-d)thiazolo(3,2-a)pyrimidin-4(1H)-one
CID 3073764
Pyrazolo(3,4-d)thiazolo(3,2-a)pyrimidin-4(1H)-one, 1,6-dimethyl-
CID 3073768
1,1'-(1,3-propanediyl)bis(5-ethyl-6-methylthio-4,5-dihydro-1H-pyrazolo(3,4-d)pyrimidin-4-one)
CID 90696150
6,7-Dihydro-2-methylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(2H)-one
CID 610342
1,5,6-Trimethyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 335483
5-amino-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 13483763
6,7-Dihydro-1-methylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(1H)-one
CID 10198195
2,5-Dihydro-2,5-dimethyl-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 10214412
2,5-Diethylpyrazolo[3,4-d]pyrimidin-4-one
CID 14188901
6-methylsulfanyl-2-propyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135503405

Frequently Asked Questions

What is the IUPAC name of 6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The IUPAC name of 6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (CID 609734) is 6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.
What is the SMILES notation for 6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The canonical SMILES for 6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is Cn1ncc2c(=O)n3ccsc3nc21.
What is the InChIKey of 6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The InChIKey is BJRGPHUGHNOFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4OS/c1-11-6-5(4-9-11)7(13)12-2-3-14-8(12)10-6/h2-4H,1H3.
What are the key properties of 6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one has a molecular weight of 206.23 g/mol, XLogP of 0.64, 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[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is sourced from PubChem (CID 609734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).