2-propan-2-ylsulfanyl-1-pyrimidin-5-ylethanone

C9H12N2OS — CID 65134851

IUPAC2-propan-2-ylsulfanyl-1-pyrimidin-5-ylethanone
SMILESCC(C)SCC(=O)c1cncnc1
InChIInChI=1S/C9H12N2OS/c1-7(2)13-5-9(12)8-3-10-6-11-4-8/h3-4,6-7H,5H2,1-2H3
InChIKeyAKNQMUFMVGZDPY-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.80
Rot. Bonds4

About 2-propan-2-ylsulfanyl-1-pyrimidin-5-ylethanone

2-propan-2-ylsulfanyl-1-pyrimidin-5-ylethanone (PubChem CID 65134851) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is 2-propan-2-ylsulfanyl-1-pyrimidin-5-ylethanone.

Molecular Properties

Compound Name2-propan-2-ylsulfanyl-1-pyrimidin-5-ylethanone
PubChem CID65134851
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC Name2-propan-2-ylsulfanyl-1-pyrimidin-5-ylethanone
SMILESCC(C)SCC(=O)c1cncnc1
InChIInChI=1S/C9H12N2OS/c1-7(2)13-5-9(12)8-3-10-6-11-4-8/h3-4,6-7H,5H2,1-2H3
InChIKeyAKNQMUFMVGZDPY-UHFFFAOYSA-N
XLogP1.80
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylpropylsulfanyl)-1-pyrimidin-5-ylethanone
CID 65138403
1-(4-methylphenyl)-2-propan-2-ylsulfanylethanone
CID 60885588
1-(3,5-dimethylphenyl)-2-propan-2-ylsulfanylethanone
CID 65134221
4-amino-3-methyl-1-pyrimidin-5-ylbutan-1-one
CID 116596516
1-[4-(dimethylamino)phenyl]-2-propan-2-ylsulfanylethanone
CID 58668117
1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-ylsulfanylethanone
CID 106461572
2-butan-2-ylsulfanyl-1-(5-fluoro-3-pyridinyl)ethanone
CID 65136460
1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone
CID 65134393
1-pyrimidin-5-yl-2-sulfanylpropan-1-one
CID 138607696
N,N-dimethyl-3-oxo-3-pyrimidin-5-ylpropanamide
CID 22925094
1-(1-methylimidazol-2-yl)-2-propan-2-ylsulfanylethanone
CID 65134336
N-(1-hydroxy-3-methylbutan-2-yl)pyrimidine-5-carboxamide
CID 102922170

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfanyl-1-pyrimidin-5-ylethanone?
The IUPAC name of 2-propan-2-ylsulfanyl-1-pyrimidin-5-ylethanone (CID 65134851) is 2-propan-2-ylsulfanyl-1-pyrimidin-5-ylethanone.
What is the SMILES notation for 2-propan-2-ylsulfanyl-1-pyrimidin-5-ylethanone?
The canonical SMILES for 2-propan-2-ylsulfanyl-1-pyrimidin-5-ylethanone is CC(C)SCC(=O)c1cncnc1.
What is the InChIKey of 2-propan-2-ylsulfanyl-1-pyrimidin-5-ylethanone?
The InChIKey is AKNQMUFMVGZDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-7(2)13-5-9(12)8-3-10-6-11-4-8/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 2-propan-2-ylsulfanyl-1-pyrimidin-5-ylethanone?
2-propan-2-ylsulfanyl-1-pyrimidin-5-ylethanone has a molecular weight of 196.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfanyl-1-pyrimidin-5-ylethanone is sourced from PubChem (CID 65134851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).