2-benzylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C12H9N3OS2 — CID 14254429

IUPAC2-benzylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1ccnc2sc(SCc3ccccc3)nn12
InChIInChI=1S/C12H9N3OS2/c16-10-6-7-13-11-15(10)14-12(18-11)17-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyUAXBAUAHQNUKEG-UHFFFAOYSA-N
MW275.36 g/mol
LogP2.44
Rot. Bonds3

About 2-benzylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-benzylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 14254429) has the molecular formula C12H9N3OS2 and a molecular weight of 275.36 g/mol. Its IUPAC name is 2-benzylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-benzylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID14254429
Molecular FormulaC12H9N3OS2
Molecular Weight275.36 g/mol
Exact Mass275.02
IUPAC Name2-benzylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1ccnc2sc(SCc3ccccc3)nn12
InChIInChI=1S/C12H9N3OS2/c16-10-6-7-13-11-15(10)14-12(18-11)17-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyUAXBAUAHQNUKEG-UHFFFAOYSA-N
XLogP2.44
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-benzylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 14254429) is 2-benzylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-benzylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-benzylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1ccnc2sc(SCc3ccccc3)nn12.
What is the InChIKey of 2-benzylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is UAXBAUAHQNUKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS2/c16-10-6-7-13-11-15(10)14-12(18-11)17-8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 2-benzylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-benzylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 275.36 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 14254429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).