4-pyrimidin-2-yl-1-thia-4-azaspiro[4.4]nonan-3-one

C11H13N3OS — CID 102344130

IUPAC4-pyrimidin-2-yl-1-thia-4-azaspiro[4.4]nonan-3-one
SMILESO=C1CSC2(CCCC2)N1c1ncccn1
InChIInChI=1S/C11H13N3OS/c15-9-8-16-11(4-1-2-5-11)14(9)10-12-6-3-7-13-10/h3,6-7H,1-2,4-5,8H2
InChIKeyCQWQAFNAUCPMFS-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.83
Rot. Bonds1

About 4-pyrimidin-2-yl-1-thia-4-azaspiro[4.4]nonan-3-one

4-pyrimidin-2-yl-1-thia-4-azaspiro[4.4]nonan-3-one (PubChem CID 102344130) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-pyrimidin-2-yl-1-thia-4-azaspiro[4.4]nonan-3-one.

Molecular Properties

Compound Name4-pyrimidin-2-yl-1-thia-4-azaspiro[4.4]nonan-3-one
PubChem CID102344130
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name4-pyrimidin-2-yl-1-thia-4-azaspiro[4.4]nonan-3-one
SMILESO=C1CSC2(CCCC2)N1c1ncccn1
InChIInChI=1S/C11H13N3OS/c15-9-8-16-11(4-1-2-5-11)14(9)10-12-6-3-7-13-10/h3,6-7H,1-2,4-5,8H2
InChIKeyCQWQAFNAUCPMFS-UHFFFAOYSA-N
XLogP1.83
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Pyrimidin-2-ylthio)-1-(pyrrolidin-1-yl)ethanone
CID 1084805
1-(Azepan-1-yl)-2-pyrimidin-2-ylsulfanylethanone
CID 2436244
N-cyclopentyl-2-pyrimidin-2-ylsulfanylacetamide
CID 4618357
1-(Piperidin-1-yl)-2-(pyrimidin-2-ylsulfanyl)ethanone
CID 4672813
4-(Pyrimidin-2-yl)-1-thia-4-azaspiro[4.5]decan-3-one
CID 90887658
Pyrimidinyl thiazolidinone
CID 129869270
N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide
CID 128974910
N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide
CID 128989507
N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylpropanamide
CID 128994565
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide
CID 129006491
(3R)-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide
CID 129474665
(3S)-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide
CID 129474666

Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-2-yl-1-thia-4-azaspiro[4.4]nonan-3-one?
The IUPAC name of 4-pyrimidin-2-yl-1-thia-4-azaspiro[4.4]nonan-3-one (CID 102344130) is 4-pyrimidin-2-yl-1-thia-4-azaspiro[4.4]nonan-3-one.
What is the SMILES notation for 4-pyrimidin-2-yl-1-thia-4-azaspiro[4.4]nonan-3-one?
The canonical SMILES for 4-pyrimidin-2-yl-1-thia-4-azaspiro[4.4]nonan-3-one is O=C1CSC2(CCCC2)N1c1ncccn1.
What is the InChIKey of 4-pyrimidin-2-yl-1-thia-4-azaspiro[4.4]nonan-3-one?
The InChIKey is CQWQAFNAUCPMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c15-9-8-16-11(4-1-2-5-11)14(9)10-12-6-3-7-13-10/h3,6-7H,1-2,4-5,8H2.
What are the key properties of 4-pyrimidin-2-yl-1-thia-4-azaspiro[4.4]nonan-3-one?
4-pyrimidin-2-yl-1-thia-4-azaspiro[4.4]nonan-3-one has a molecular weight of 235.31 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-2-yl-1-thia-4-azaspiro[4.4]nonan-3-one is sourced from PubChem (CID 102344130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).