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

C8H8N4OS — CID 10198195

IUPAC6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCn1ncc2c(=O)n3c(nc21)SCC3
InChIInChI=1S/C8H8N4OS/c1-11-6-5(4-9-11)7(13)12-2-3-14-8(12)10-6/h4H,2-3H2,1H3
InChIKeyLYTCRHCRPQVHLA-UHFFFAOYSA-N
MW208.25 g/mol
LogP0.24
Rot. Bonds

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

6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 10198195) has the molecular formula C8H8N4OS and a molecular weight of 208.25 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-trien-2-one.

Molecular Properties

Compound Name6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID10198195
Molecular FormulaC8H8N4OS
Molecular Weight208.25 g/mol
Exact Mass208.04
IUPAC Name6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCn1ncc2c(=O)n3c(nc21)SCC3
InChIInChI=1S/C8H8N4OS/c1-11-6-5(4-9-11)7(13)12-2-3-14-8(12)10-6/h4H,2-3H2,1H3
InChIKeyLYTCRHCRPQVHLA-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

Analyze 6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one with MolForge

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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
6-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 135517186
Pyrazolo(3,4-d)thiazolo(3,2-a)pyrimidin-4(1H)-one, 1,6-dimethyl-
CID 3073768
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 31849309
N,N-diethyl-2-((1-(2-hydroxyethyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamide
CID 135752807
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
2,5-Dihydro-2,5-dimethyl-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 10214412

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-trien-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-trien-2-one (CID 10198195) is 6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-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-trien-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-trien-2-one is Cn1ncc2c(=O)n3c(nc21)SCC3.
What is the InChIKey of 6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is LYTCRHCRPQVHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4OS/c1-11-6-5(4-9-11)7(13)12-2-3-14-8(12)10-6/h4H,2-3H2,1H3.
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-trien-2-one?
6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-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 6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 10198195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).