2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanylacetamide

C15H15N3O2S2 — CID 652313

IUPAC2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanylacetamide
SMILESCc1cc(SCC(N)=O)nc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C15H15N3O2S2/c1-10-7-14(21-9-13(16)20)18-15(17-10)22-8-12(19)11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H2,16,20)
InChIKeyDAROBQBBWUPLNL-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.34
Rot. Bonds7

About 2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanylacetamide

2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanylacetamide (PubChem CID 652313) has the molecular formula C15H15N3O2S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound Name2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanylacetamide
PubChem CID652313
Molecular FormulaC15H15N3O2S2
Molecular Weight333.44 g/mol
Exact Mass333.06
IUPAC Name2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanylacetamide
SMILESCc1cc(SCC(N)=O)nc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C15H15N3O2S2/c1-10-7-14(21-9-13(16)20)18-15(17-10)22-8-12(19)11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H2,16,20)
InChIKeyDAROBQBBWUPLNL-UHFFFAOYSA-N
XLogP2.34
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,4-Difluoro-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 694586
4-{[(4,6-Dimethylpyrimidin-2-Yl)sulfanyl]acetyl}benzenesulfonamide
CID 56932122
1-(3,4-Dimethyl-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 784992
N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide
CID 2392581
2-[(4,6-Dimethylpyrimidin-2-yl)amino]-1,3-benzothiazin-4-one
CID 701680
2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-1-phenylethanone
CID 829545
2-Amino-4-(methylsulfanyl)-6-[(2-oxo-2-phenylethyl)sulfanyl]pyrimidine-5-carbonitrile
CID 683719
2-(4-Methyl-6-pyrrolidin-1-yl-pyrimidin-2-ylsulfanyl)-1-phenyl-ethanone
CID 865548
N-[[(6-methyl-4-pyrimidinyl)thio]methyl]benzamide
CID 871711
2-[6-Methyl-2-(2-oxo-2-phenyl-ethylsulfanyl)-pyrimidin-4-ylsulfanyl]-1-p-tolyl-ethanone
CID 1374630
N'-{[(4,6-dimethyl-2-pyrimidinyl)thio]acetyl}-2-methylbenzohydrazide
CID 1519951
3-[(4,6-Dimethylpyrimidin-2-yl)thio]-1-phenylprop-2-en-1-one
CID 5713202

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of 2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanylacetamide (CID 652313) is 2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for 2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for 2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanylacetamide is Cc1cc(SCC(N)=O)nc(SCC(=O)c2ccccc2)n1.
What is the InChIKey of 2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanylacetamide?
The InChIKey is DAROBQBBWUPLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S2/c1-10-7-14(21-9-13(16)20)18-15(17-10)22-8-12(19)11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H2,16,20).
What are the key properties of 2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanylacetamide?
2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanylacetamide has a molecular weight of 333.44 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 652313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).