2-(2-methylphenyl)sulfanyl-N-(1-pyrimidin-4-ylethyl)acetamide

C15H17N3OS — CID 45196864

IUPAC2-(2-methylphenyl)sulfanyl-N-(1-pyrimidin-4-ylethyl)acetamide
SMILESCc1ccccc1SCC(=O)NC(C)c1ccncn1
InChIInChI=1S/C15H17N3OS/c1-11-5-3-4-6-14(11)20-9-15(19)18-12(2)13-7-8-16-10-17-13/h3-8,10,12H,9H2,1-2H3,(H,18,19)
InChIKeyAIWCHRDCFISKLK-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.75
Rot. Bonds5

About 2-(2-methylphenyl)sulfanyl-N-(1-pyrimidin-4-ylethyl)acetamide

2-(2-methylphenyl)sulfanyl-N-(1-pyrimidin-4-ylethyl)acetamide (PubChem CID 45196864) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanyl-N-(1-pyrimidin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanyl-N-(1-pyrimidin-4-ylethyl)acetamide
PubChem CID45196864
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name2-(2-methylphenyl)sulfanyl-N-(1-pyrimidin-4-ylethyl)acetamide
SMILESCc1ccccc1SCC(=O)NC(C)c1ccncn1
InChIInChI=1S/C15H17N3OS/c1-11-5-3-4-6-14(11)20-9-15(19)18-12(2)13-7-8-16-10-17-13/h3-8,10,12H,9H2,1-2H3,(H,18,19)
InChIKeyAIWCHRDCFISKLK-UHFFFAOYSA-N
XLogP2.75
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylphenyl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 9330226
2-(2-methylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 9330230
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 9218856
2-(2-methylphenyl)sulfanyl-N-pyridin-4-ylacetamide
CID 4215609
2-[(3-amino-4-pyridinyl)sulfanyl]-N-[1-(2-methylphenyl)ethyl]acetamide
CID 43299539
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 51177619
N-[(2S)-1-hydroxybutan-2-yl]-2-(2-methylphenyl)sulfanylacetamide
CID 93032378
2-(2-methylphenyl)sulfanyl-N-[(2S)-2-phenylpropyl]acetamide
CID 9302261
5-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid
CID 82854309
2-(4-fluorophenyl)sulfanyl-N-[(1S)-1-pyridin-2-ylethyl]acetamide
CID 35938252
N-[1-(4-methoxyphenyl)ethyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
CID 50836290
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
CID 92897244

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfanyl-N-(1-pyrimidin-4-ylethyl)acetamide?
The IUPAC name of 2-(2-methylphenyl)sulfanyl-N-(1-pyrimidin-4-ylethyl)acetamide (CID 45196864) is 2-(2-methylphenyl)sulfanyl-N-(1-pyrimidin-4-ylethyl)acetamide.
What is the SMILES notation for 2-(2-methylphenyl)sulfanyl-N-(1-pyrimidin-4-ylethyl)acetamide?
The canonical SMILES for 2-(2-methylphenyl)sulfanyl-N-(1-pyrimidin-4-ylethyl)acetamide is Cc1ccccc1SCC(=O)NC(C)c1ccncn1.
What is the InChIKey of 2-(2-methylphenyl)sulfanyl-N-(1-pyrimidin-4-ylethyl)acetamide?
The InChIKey is AIWCHRDCFISKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-11-5-3-4-6-14(11)20-9-15(19)18-12(2)13-7-8-16-10-17-13/h3-8,10,12H,9H2,1-2H3,(H,18,19).
What are the key properties of 2-(2-methylphenyl)sulfanyl-N-(1-pyrimidin-4-ylethyl)acetamide?
2-(2-methylphenyl)sulfanyl-N-(1-pyrimidin-4-ylethyl)acetamide has a molecular weight of 287.39 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanyl-N-(1-pyrimidin-4-ylethyl)acetamide is sourced from PubChem (CID 45196864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).