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

C10H13N3O2S2 — CID 112695367

IUPAC2-(1-hydroxypropan-2-ylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CSC(C)CO)sc2n1
InChIInChI=1S/C10H13N3O2S2/c1-6-3-9(15)13-10(11-6)17-8(12-13)5-16-7(2)4-14/h3,7,14H,4-5H2,1-2H3
InChIKeyUOABBDROJLKWAL-UHFFFAOYSA-N
MW271.37 g/mol
LogP1.07
Rot. Bonds4

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

2-(1-hydroxypropan-2-ylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 112695367) has the molecular formula C10H13N3O2S2 and a molecular weight of 271.37 g/mol. Its IUPAC name is 2-(1-hydroxypropan-2-ylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(1-hydroxypropan-2-ylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID112695367
Molecular FormulaC10H13N3O2S2
Molecular Weight271.37 g/mol
Exact Mass271.04
IUPAC Name2-(1-hydroxypropan-2-ylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CSC(C)CO)sc2n1
InChIInChI=1S/C10H13N3O2S2/c1-6-3-9(15)13-10(11-6)17-8(12-13)5-16-7(2)4-14/h3,7,14H,4-5H2,1-2H3
InChIKeyUOABBDROJLKWAL-UHFFFAOYSA-N
XLogP1.07
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropan-2-ylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(1-hydroxypropan-2-ylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 112695367) is 2-(1-hydroxypropan-2-ylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(1-hydroxypropan-2-ylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(1-hydroxypropan-2-ylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(CSC(C)CO)sc2n1.
What is the InChIKey of 2-(1-hydroxypropan-2-ylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is UOABBDROJLKWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S2/c1-6-3-9(15)13-10(11-6)17-8(12-13)5-16-7(2)4-14/h3,7,14H,4-5H2,1-2H3.
What are the key properties of 2-(1-hydroxypropan-2-ylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(1-hydroxypropan-2-ylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 271.37 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropan-2-ylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 112695367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).