6-ethyl-2-ethylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C9H11N3O2S2 — CID 135735554

IUPAC6-ethyl-2-ethylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCSc1nn2c(=O)c(CC)c(O)nc2s1
InChIInChI=1S/C9H11N3O2S2/c1-3-5-6(13)10-8-12(7(5)14)11-9(16-8)15-4-2/h13H,3-4H2,1-2H3
InChIKeyYSGUFKVNCNRHMH-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.53
Rot. Bonds3

About 6-ethyl-2-ethylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

6-ethyl-2-ethylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 135735554) has the molecular formula C9H11N3O2S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is 6-ethyl-2-ethylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-ethyl-2-ethylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID135735554
Molecular FormulaC9H11N3O2S2
Molecular Weight257.34 g/mol
Exact Mass257.03
IUPAC Name6-ethyl-2-ethylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCSc1nn2c(=O)c(CC)c(O)nc2s1
InChIInChI=1S/C9H11N3O2S2/c1-3-5-6(13)10-8-12(7(5)14)11-9(16-8)15-4-2/h13H,3-4H2,1-2H3
InChIKeyYSGUFKVNCNRHMH-UHFFFAOYSA-N
XLogP1.53
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-ethylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-ethyl-2-ethylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 135735554) is 6-ethyl-2-ethylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-ethyl-2-ethylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-ethyl-2-ethylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCSc1nn2c(=O)c(CC)c(O)nc2s1.
What is the InChIKey of 6-ethyl-2-ethylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is YSGUFKVNCNRHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S2/c1-3-5-6(13)10-8-12(7(5)14)11-9(16-8)15-4-2/h13H,3-4H2,1-2H3.
What are the key properties of 6-ethyl-2-ethylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
6-ethyl-2-ethylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 257.34 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-ethylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 135735554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).