2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetamide

C16H17N3O2S2 — CID 864753

IUPAC2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetamide
SMILESCc1ccc(C(=O)CSc2nc(C)cc(SCC(N)=O)n2)cc1
InChIInChI=1S/C16H17N3O2S2/c1-10-3-5-12(6-4-10)13(20)8-23-16-18-11(2)7-15(19-16)22-9-14(17)21/h3-7H,8-9H2,1-2H3,(H2,17,21)
InChIKeyQTNVEWAHZRSSBP-UHFFFAOYSA-N
MW347.47 g/mol
LogP2.65
Rot. Bonds7

About 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetamide

2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetamide (PubChem CID 864753) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound Name2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetamide
PubChem CID864753
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC Name2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetamide
SMILESCc1ccc(C(=O)CSc2nc(C)cc(SCC(N)=O)n2)cc1
InChIInChI=1S/C16H17N3O2S2/c1-10-3-5-12(6-4-10)13(20)8-23-16-18-11(2)7-15(19-16)22-9-14(17)21/h3-7H,8-9H2,1-2H3,(H2,17,21)
InChIKeyQTNVEWAHZRSSBP-UHFFFAOYSA-N
XLogP2.65
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetamide (CID 864753) is 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetamide is Cc1ccc(C(=O)CSc2nc(C)cc(SCC(N)=O)n2)cc1.
What is the InChIKey of 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetamide?
The InChIKey is QTNVEWAHZRSSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-10-3-5-12(6-4-10)13(20)8-23-16-18-11(2)7-15(19-16)22-9-14(17)21/h3-7H,8-9H2,1-2H3,(H2,17,21).
What are the key properties of 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetamide?
2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetamide has a molecular weight of 347.47 g/mol, XLogP of 2.65, 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-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 864753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).