1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

C16H18N2OS — CID 784992

IUPAC1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)c2ccc(C)c(C)c2)n1
InChIInChI=1S/C16H18N2OS/c1-10-5-6-14(7-11(10)2)15(19)9-20-16-17-12(3)8-13(4)18-16/h5-8H,9H2,1-4H3
InChIKeyGIHLBMVFDTXTDH-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.69
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 784992) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID784992
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)c2ccc(C)c(C)c2)n1
InChIInChI=1S/C16H18N2OS/c1-10-5-6-14(7-11(10)2)15(19)9-20-16-17-12(3)8-13(4)18-16/h5-8H,9H2,1-4H3
InChIKeyGIHLBMVFDTXTDH-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (CID 784992) is 1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is Cc1cc(C)nc(SCC(=O)c2ccc(C)c(C)c2)n1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is GIHLBMVFDTXTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-10-5-6-14(7-11(10)2)15(19)9-20-16-17-12(3)8-13(4)18-16/h5-8H,9H2,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 286.40 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 784992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).