6,12-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

C9H8N4OS — CID 3073768

IUPAC6,12-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESCc1csc2nc3c(cnn3C)c(=O)n12
InChIInChI=1S/C9H8N4OS/c1-5-4-15-9-11-7-6(3-10-12(7)2)8(14)13(5)9/h3-4H,1-2H3
InChIKeyKDJJGKBRJJVJKD-UHFFFAOYSA-N
MW220.26 g/mol
LogP0.95
Rot. Bonds

About 6,12-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

6,12-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (PubChem CID 3073768) has the molecular formula C9H8N4OS and a molecular weight of 220.26 g/mol. Its IUPAC name is 6,12-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.

Molecular Properties

Compound Name6,12-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
PubChem CID3073768
Molecular FormulaC9H8N4OS
Molecular Weight220.26 g/mol
Exact Mass220.04
IUPAC Name6,12-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESCc1csc2nc3c(cnn3C)c(=O)n12
InChIInChI=1S/C9H8N4OS/c1-5-4-15-9-11-7-6(3-10-12(7)2)8(14)13(5)9/h3-4H,1-2H3
InChIKeyKDJJGKBRJJVJKD-UHFFFAOYSA-N
XLogP0.95
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 50.95
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
Pyrazolo(3,4-d)thiazolo(3,2-a)pyrimidin-4(1H)-one, 1-methyl-
CID 609734
Pyrazolo(3,4-d)thiazolo(3,2-a)pyrimidin-4(1H)-one, 6-methyl-
CID 382390
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 31849309
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
1-(1,1-dioxidotetrahydrothiophen-3-yl)-5-methyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 44058965
1-(1,1-dioxidotetrahydrothiophen-3-yl)-5-propyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 44058994
6,7-Dihydro-1-methylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(1H)-one
CID 10198195
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 6,12-dimethyl-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 6,12-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (CID 3073768) is 6,12-dimethyl-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 6,12-dimethyl-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 6,12-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is Cc1csc2nc3c(cnn3C)c(=O)n12.
What is the InChIKey of 6,12-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The InChIKey is KDJJGKBRJJVJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4OS/c1-5-4-15-9-11-7-6(3-10-12(7)2)8(14)13(5)9/h3-4H,1-2H3.
What are the key properties of 6,12-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
6,12-dimethyl-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 220.26 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12-dimethyl-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 3073768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).