N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide

C13H12FN3OS — CID 2592809

IUPACN-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2ncccn2)cc1F
InChIInChI=1S/C13H12FN3OS/c1-9-3-4-10(7-11(9)14)17-12(18)8-19-13-15-5-2-6-16-13/h2-7H,8H2,1H3,(H,17,18)
InChIKeyAPFLXDPBXBODSI-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.65
Rot. Bonds4

About N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide

N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 2592809) has the molecular formula C13H12FN3OS and a molecular weight of 277.32 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID2592809
Molecular FormulaC13H12FN3OS
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC NameN-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2ncccn2)cc1F
InChIInChI=1S/C13H12FN3OS/c1-9-3-4-10(7-11(9)14)17-12(18)8-19-13-15-5-2-6-16-13/h2-7H,8H2,1H3,(H,17,18)
InChIKeyAPFLXDPBXBODSI-UHFFFAOYSA-N
XLogP2.65
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-naphthalen-1-yl-2-pyrimidin-2-ylsulfanylacetamide
CID 935780
2-(methylthio)-N-phenyl-5-pyrimidinecarboxamide
CID 2231248
N-[2-(pyrimidin-2-ylsulfanyl)acetyl]benzamide
CID 728064
2-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-4-quinolinylacetamide
CID 934786
N-{4-[2-(2-pyrimidinylamino)-1,3-thiazol-4-yl]phenyl}acetamide
CID 972289
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 1154148
N-[(3-chlorophenyl)methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 2460625
1-(4-Methylphenyl)-3-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 2891234
3-(4-Methyl-pyrimidin-2-ylsulfanyl)-1-m-tolyl-pyrrolidine-2,5-dione
CID 2920441
1-(4-Isopropyl-phenyl)-3-(pyrimidin-2-ylsulfanyl)-pyrrolidine-2,5-dione
CID 2931560
1-(3,4-Dimethylphenyl)-3-(2-pyrimidinylthio)pyrrolidine-2,5-dione
CID 2932026
3-[(4-Methylpyrimidin-2-yl)sulfanyl]-1-[4-(propan-2-yl)phenyl]pyrrolidine-2,5-dione
CID 3838402

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide (CID 2592809) is N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide is Cc1ccc(NC(=O)CSc2ncccn2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is APFLXDPBXBODSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3OS/c1-9-3-4-10(7-11(9)14)17-12(18)8-19-13-15-5-2-6-16-13/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 277.32 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 2592809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).