1-(2,5-dimethylphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-one

C16H18N2OS — CID 62268043

IUPAC1-(2,5-dimethylphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-one
SMILESCc1ccc(C)c(C(=O)C(C)Sc2nccc(C)n2)c1
InChIInChI=1S/C16H18N2OS/c1-10-5-6-11(2)14(9-10)15(19)13(4)20-16-17-8-7-12(3)18-16/h5-9,13H,1-4H3
InChIKeyAWLFHUGDIMGNKK-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.77
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-one

1-(2,5-dimethylphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-one (PubChem CID 62268043) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-one
PubChem CID62268043
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name1-(2,5-dimethylphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-one
SMILESCc1ccc(C)c(C(=O)C(C)Sc2nccc(C)n2)c1
InChIInChI=1S/C16H18N2OS/c1-10-5-6-11(2)14(9-10)15(19)13(4)20-16-17-8-7-12(3)18-16/h5-9,13H,1-4H3
InChIKeyAWLFHUGDIMGNKK-UHFFFAOYSA-N
XLogP3.77
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,5-dimethylphenyl)propan-1-one
CID 30834816
1-(2,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propan-1-one
CID 102925385
1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one
CID 103705523
1-(2,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 43413973
(2S)-2-(4-methylpyrimidin-2-yl)sulfanyl-N-propylpropanamide
CID 96510593
1-(2,5-dimethylphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 60626379
(2S)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 38968288
1-(2,5-dimethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 84602760
2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-amine
CID 62269446
N-(3-cyanophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 62268560
(2S)-1-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 2408322
1-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 3890466

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-one?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-one (CID 62268043) is 1-(2,5-dimethylphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-one?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-one is Cc1ccc(C)c(C(=O)C(C)Sc2nccc(C)n2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-one?
The InChIKey is AWLFHUGDIMGNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-10-5-6-11(2)14(9-10)15(19)13(4)20-16-17-8-7-12(3)18-16/h5-9,13H,1-4H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-one?
1-(2,5-dimethylphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-one has a molecular weight of 286.40 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-one is sourced from PubChem (CID 62268043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).