1-(4-ethylphenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one

C15H16N2OS — CID 43412165

IUPAC1-(4-ethylphenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one
SMILESCCc1ccc(C(=O)C(C)Sc2ncccn2)cc1
InChIInChI=1S/C15H16N2OS/c1-3-12-5-7-13(8-6-12)14(18)11(2)19-15-16-9-4-10-17-15/h4-11H,3H2,1-2H3
InChIKeyFZMHKGIIKSETQF-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.40
Rot. Bonds5

About 1-(4-ethylphenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one

1-(4-ethylphenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one (PubChem CID 43412165) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one
PubChem CID43412165
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name1-(4-ethylphenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one
SMILESCCc1ccc(C(=O)C(C)Sc2ncccn2)cc1
InChIInChI=1S/C15H16N2OS/c1-3-12-5-7-13(8-6-12)14(18)11(2)19-15-16-9-4-10-17-15/h4-11H,3H2,1-2H3
InChIKeyFZMHKGIIKSETQF-UHFFFAOYSA-N
XLogP3.40
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-fluorophenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one
CID 93040180
(2R)-1-(4-ethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 8934282
2-benzylsulfanyl-1-(4-ethylphenyl)propan-1-one
CID 43218535
1-(4-ethylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propan-1-one
CID 55737554
2-butylsulfanyl-1-(4-ethylphenyl)propan-1-one
CID 43801389
(2S)-1-(4-chlorophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7914325
(2R)-1-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7896635
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377651
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 43027190
1-(4-ethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 51319758
2-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one
CID 4275809
(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 7841214

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one?
The IUPAC name of 1-(4-ethylphenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one (CID 43412165) is 1-(4-ethylphenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one.
What is the SMILES notation for 1-(4-ethylphenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one?
The canonical SMILES for 1-(4-ethylphenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one is CCc1ccc(C(=O)C(C)Sc2ncccn2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one?
The InChIKey is FZMHKGIIKSETQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-3-12-5-7-13(8-6-12)14(18)11(2)19-15-16-9-4-10-17-15/h4-11H,3H2,1-2H3.
What are the key properties of 1-(4-ethylphenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one?
1-(4-ethylphenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one has a molecular weight of 272.37 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one is sourced from PubChem (CID 43412165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).