N-[(2,4-dimethylphenyl)methyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide

C18H23N3OS — CID 33045526

IUPACN-[(2,4-dimethylphenyl)methyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide
SMILESCc1ccc(CN(C)C(=O)CSc2nc(C)cc(C)n2)c(C)c1
InChIInChI=1S/C18H23N3OS/c1-12-6-7-16(13(2)8-12)10-21(5)17(22)11-23-18-19-14(3)9-15(4)20-18/h6-9H,10-11H2,1-5H3
InChIKeyCXQCEFFUEGFUFU-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.46
Rot. Bonds5

About N-[(2,4-dimethylphenyl)methyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide

N-[(2,4-dimethylphenyl)methyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide (PubChem CID 33045526) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide
PubChem CID33045526
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC NameN-[(2,4-dimethylphenyl)methyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide
SMILESCc1ccc(CN(C)C(=O)CSc2nc(C)cc(C)n2)c(C)c1
InChIInChI=1S/C18H23N3OS/c1-12-6-7-16(13(2)8-12)10-21(5)17(22)11-23-18-19-14(3)9-15(4)20-18/h6-9H,10-11H2,1-5H3
InChIKeyCXQCEFFUEGFUFU-UHFFFAOYSA-N
XLogP3.46
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 17462742
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 30317011
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 18197028
N-[(2,4-dimethylphenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139140
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 34656415
2-(2,5-dimethylphenyl)sulfanyl-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 112786279
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8809788
N-benzyl-N-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8729649
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 7628484
3-amino-N-[(2,4-dimethylphenyl)methyl]-N,3-dimethylbutanamide
CID 64685871
2-(2-bromo-4,5-dimethoxyphenyl)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 9228067
2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 18197016

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)methyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide?
The IUPAC name of N-[(2,4-dimethylphenyl)methyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide (CID 33045526) is N-[(2,4-dimethylphenyl)methyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide?
The canonical SMILES for N-[(2,4-dimethylphenyl)methyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide is Cc1ccc(CN(C)C(=O)CSc2nc(C)cc(C)n2)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)methyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide?
The InChIKey is CXQCEFFUEGFUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-12-6-7-16(13(2)8-12)10-21(5)17(22)11-23-18-19-14(3)9-15(4)20-18/h6-9H,10-11H2,1-5H3.
What are the key properties of N-[(2,4-dimethylphenyl)methyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide?
N-[(2,4-dimethylphenyl)methyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide has a molecular weight of 329.47 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)methyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 33045526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).