1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone

C15H14F2N2OS — CID 60627076

IUPAC1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)c2ccc(F)c(F)c2)nc(C)c1C
InChIInChI=1S/C15H14F2N2OS/c1-8-9(2)18-15(19-10(8)3)21-7-14(20)11-4-5-12(16)13(17)6-11/h4-6H,7H2,1-3H3
InChIKeyHUGYYNKDMSCCJO-UHFFFAOYSA-N
MW308.35 g/mol
LogP3.66
Rot. Bonds4

About 1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone

1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 60627076) has the molecular formula C15H14F2N2OS and a molecular weight of 308.35 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID60627076
Molecular FormulaC15H14F2N2OS
Molecular Weight308.35 g/mol
Exact Mass308.08
IUPAC Name1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)c2ccc(F)c(F)c2)nc(C)c1C
InChIInChI=1S/C15H14F2N2OS/c1-8-9(2)18-15(19-10(8)3)21-7-14(20)11-4-5-12(16)13(17)6-11/h4-6H,7H2,1-3H3
InChIKeyHUGYYNKDMSCCJO-UHFFFAOYSA-N
XLogP3.66
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60626123
1-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7896527
1-(3,4-dimethylphenyl)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 6413385
3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786331
1-(3,4-difluorophenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 39028025
1-(2,5-dimethylthiophen-3-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 8952075
1-(3,4-difluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 43413969
1-(3,4-difluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17454504
1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine
CID 107525275
1-(3,4-difluorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2099726
1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7556330
1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 43220185

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone (CID 60627076) is 1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone is Cc1nc(SCC(=O)c2ccc(F)c(F)c2)nc(C)c1C.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is HUGYYNKDMSCCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2OS/c1-8-9(2)18-15(19-10(8)3)21-7-14(20)11-4-5-12(16)13(17)6-11/h4-6H,7H2,1-3H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone?
1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 308.35 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 60627076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).