1-(2,4-dimethylphenyl)-2-pyrimidin-4-ylsulfanylethanone

C14H14N2OS — CID 55225547

IUPAC1-(2,4-dimethylphenyl)-2-pyrimidin-4-ylsulfanylethanone
SMILESCc1ccc(C(=O)CSc2ccncn2)c(C)c1
InChIInChI=1S/C14H14N2OS/c1-10-3-4-12(11(2)7-10)13(17)8-18-14-5-6-15-9-16-14/h3-7,9H,8H2,1-2H3
InChIKeyWWXBVWCZUASYGI-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.07
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-2-pyrimidin-4-ylsulfanylethanone

1-(2,4-dimethylphenyl)-2-pyrimidin-4-ylsulfanylethanone (PubChem CID 55225547) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-pyrimidin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-2-pyrimidin-4-ylsulfanylethanone
PubChem CID55225547
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name1-(2,4-dimethylphenyl)-2-pyrimidin-4-ylsulfanylethanone
SMILESCc1ccc(C(=O)CSc2ccncn2)c(C)c1
InChIInChI=1S/C14H14N2OS/c1-10-3-4-12(11(2)7-10)13(17)8-18-14-5-6-15-9-16-14/h3-7,9H,8H2,1-2H3
InChIKeyWWXBVWCZUASYGI-UHFFFAOYSA-N
XLogP3.07
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(Pyrimidin-2-Ylsulfanyl)acetyl]benzenesulfonamide
CID 56932123
3-[(Pyrimidin-2-Ylsulfanyl)acetyl]benzenesulfonamide
CID 71768357
S-pyrimidin-2-yl 5-phenylthiophene-2-carbothioate
CID 168282660
N-[(4-pyrimidinylthio)methyl]benzamide
CID 701085
4-Fluorophenyl pyrimidin-2-ylthio ketone
CID 2303327
3-(4-Methylpyrimidin-2-yl)sulanyl-1-phenylprop-2-en-1-one
CID 2825785
2,3-Bis(pyrimidin-2-ylsulfanyl)naphthalene-1,4-dione
CID 56934597
1-[4-[4-(Trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]ethanone
CID 138981909
Propenone, 1-(4-methylphenyl)-3-(4-methyl-2-pyrimidylthio)-
CID 5373225
2-Fluoro-1-phenyl-2-pyrimidin-2-ylsulfonylethanone
CID 164683211
1-Phenyl-2-(pyrimidin-2-ylthio)ethanone
CID 721208
Cambridge id 7178434
CID 892806

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-2-pyrimidin-4-ylsulfanylethanone?
The IUPAC name of 1-(2,4-dimethylphenyl)-2-pyrimidin-4-ylsulfanylethanone (CID 55225547) is 1-(2,4-dimethylphenyl)-2-pyrimidin-4-ylsulfanylethanone.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-pyrimidin-4-ylsulfanylethanone?
The canonical SMILES for 1-(2,4-dimethylphenyl)-2-pyrimidin-4-ylsulfanylethanone is Cc1ccc(C(=O)CSc2ccncn2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-2-pyrimidin-4-ylsulfanylethanone?
The InChIKey is WWXBVWCZUASYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-10-3-4-12(11(2)7-10)13(17)8-18-14-5-6-15-9-16-14/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-(2,4-dimethylphenyl)-2-pyrimidin-4-ylsulfanylethanone?
1-(2,4-dimethylphenyl)-2-pyrimidin-4-ylsulfanylethanone has a molecular weight of 258.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-2-pyrimidin-4-ylsulfanylethanone is sourced from PubChem (CID 55225547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).