2-(2-aminobutylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C11H16N4OS2 — CID 66230138

IUPAC2-(2-aminobutylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCC(N)CSCc1nn2c(=O)cc(C)nc2s1
InChIInChI=1S/C11H16N4OS2/c1-3-8(12)5-17-6-9-14-15-10(16)4-7(2)13-11(15)18-9/h4,8H,3,5-6,12H2,1-2H3
InChIKeyNJDBMHRBBDGYJI-UHFFFAOYSA-N
MW284.41 g/mol
LogP1.43
Rot. Bonds5

About 2-(2-aminobutylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-(2-aminobutylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 66230138) has the molecular formula C11H16N4OS2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 2-(2-aminobutylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2-aminobutylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID66230138
Molecular FormulaC11H16N4OS2
Molecular Weight284.41 g/mol
Exact Mass284.08
IUPAC Name2-(2-aminobutylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCC(N)CSCc1nn2c(=O)cc(C)nc2s1
InChIInChI=1S/C11H16N4OS2/c1-3-8(12)5-17-6-9-14-15-10(16)4-7(2)13-11(15)18-9/h4,8H,3,5-6,12H2,1-2H3
InChIKeyNJDBMHRBBDGYJI-UHFFFAOYSA-N
XLogP1.43
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(2-aminobutylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 66230138) is 2-(2-aminobutylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(2-aminobutylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(2-aminobutylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCC(N)CSCc1nn2c(=O)cc(C)nc2s1.
What is the InChIKey of 2-(2-aminobutylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is NJDBMHRBBDGYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS2/c1-3-8(12)5-17-6-9-14-15-10(16)4-7(2)13-11(15)18-9/h4,8H,3,5-6,12H2,1-2H3.
What are the key properties of 2-(2-aminobutylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(2-aminobutylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 284.41 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 66230138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).