1-methyl-4-oxido-4H-[1,2,5]thiadiazolo[3,4-d]pyrimidin-4-ium 2-oxide

C5H6N4O2S — CID 87979036

IUPAC1-methyl-4-oxido-4H-[1,2,5]thiadiazolo[3,4-d]pyrimidin-4-ium 2-oxide
SMILESCN1C2=CN=C[NH+]([O-])C2=NS1=O
InChIInChI=1S/C5H6N4O2S/c1-8-4-2-6-3-9(10)5(4)7-12(8)11/h2-3,9H,1H3
InChIKeyWFUWGIHBEXDCFF-UHFFFAOYSA-N
MW186.20 g/mol
LogP-1.83
Rot. Bonds

About 1-methyl-4-oxido-4H-[1,2,5]thiadiazolo[3,4-d]pyrimidin-4-ium 2-oxide

1-methyl-4-oxido-4H-[1,2,5]thiadiazolo[3,4-d]pyrimidin-4-ium 2-oxide (PubChem CID 87979036) has the molecular formula C5H6N4O2S and a molecular weight of 186.20 g/mol. Its IUPAC name is 1-methyl-4-oxido-4H-[1,2,5]thiadiazolo[3,4-d]pyrimidin-4-ium 2-oxide.

Molecular Properties

Compound Name1-methyl-4-oxido-4H-[1,2,5]thiadiazolo[3,4-d]pyrimidin-4-ium 2-oxide
PubChem CID87979036
Molecular FormulaC5H6N4O2S
Molecular Weight186.20 g/mol
Exact Mass186.02
IUPAC Name1-methyl-4-oxido-4H-[1,2,5]thiadiazolo[3,4-d]pyrimidin-4-ium 2-oxide
SMILESCN1C2=CN=C[NH+]([O-])C2=NS1=O
InChIInChI=1S/C5H6N4O2S/c1-8-4-2-6-3-9(10)5(4)7-12(8)11/h2-3,9H,1H3
InChIKeyWFUWGIHBEXDCFF-UHFFFAOYSA-N
XLogP-1.83
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.20
LogP ≤ 5-1.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-oxido-4H-[1,2,5]thiadiazolo[3,4-d]pyrimidin-4-ium 2-oxide?
The IUPAC name of 1-methyl-4-oxido-4H-[1,2,5]thiadiazolo[3,4-d]pyrimidin-4-ium 2-oxide (CID 87979036) is 1-methyl-4-oxido-4H-[1,2,5]thiadiazolo[3,4-d]pyrimidin-4-ium 2-oxide.
What is the SMILES notation for 1-methyl-4-oxido-4H-[1,2,5]thiadiazolo[3,4-d]pyrimidin-4-ium 2-oxide?
The canonical SMILES for 1-methyl-4-oxido-4H-[1,2,5]thiadiazolo[3,4-d]pyrimidin-4-ium 2-oxide is CN1C2=CN=C[NH+]([O-])C2=NS1=O.
What is the InChIKey of 1-methyl-4-oxido-4H-[1,2,5]thiadiazolo[3,4-d]pyrimidin-4-ium 2-oxide?
The InChIKey is WFUWGIHBEXDCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O2S/c1-8-4-2-6-3-9(10)5(4)7-12(8)11/h2-3,9H,1H3.
What are the key properties of 1-methyl-4-oxido-4H-[1,2,5]thiadiazolo[3,4-d]pyrimidin-4-ium 2-oxide?
1-methyl-4-oxido-4H-[1,2,5]thiadiazolo[3,4-d]pyrimidin-4-ium 2-oxide has a molecular weight of 186.20 g/mol, XLogP of -1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-oxido-4H-[1,2,5]thiadiazolo[3,4-d]pyrimidin-4-ium 2-oxide is sourced from PubChem (CID 87979036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).