N-[2-(4-tert-butylphenoxy)ethyl]-2-pyrimidin-2-ylsulfanylacetamide

C18H23N3O2S — CID 9202382

IUPACN-[2-(4-tert-butylphenoxy)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)CSc2ncccn2)cc1
InChIInChI=1S/C18H23N3O2S/c1-18(2,3)14-5-7-15(8-6-14)23-12-11-19-16(22)13-24-17-20-9-4-10-21-17/h4-10H,11-13H2,1-3H3,(H,19,22)
InChIKeyWZFZEXXODFTGBR-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.06
Rot. Bonds7

About N-[2-(4-tert-butylphenoxy)ethyl]-2-pyrimidin-2-ylsulfanylacetamide

N-[2-(4-tert-butylphenoxy)ethyl]-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 9202382) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)ethyl]-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID9202382
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameN-[2-(4-tert-butylphenoxy)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)CSc2ncccn2)cc1
InChIInChI=1S/C18H23N3O2S/c1-18(2,3)14-5-7-15(8-6-14)23-12-11-19-16(22)13-24-17-20-9-4-10-21-17/h4-10H,11-13H2,1-3H3,(H,19,22)
InChIKeyWZFZEXXODFTGBR-UHFFFAOYSA-N
XLogP3.06
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-tert-butylphenoxy)ethyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 9341593
N-[2-(4-tert-butylphenoxy)ethyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8581995
N-[2-(4-tert-butylphenoxy)ethyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 55373048
N-[2-(4-tert-butylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 9017558
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butylphenoxy)ethyl]acetamide
CID 8581544
2-(2-amino-2-oxoethyl)sulfanyl-N-[2-(4-tert-butylphenoxy)ethyl]pyridine-3-carboxamide
CID 9490188
N-(2-phenoxyethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8535303
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 38572750
N-(4-butoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2175554
N-(2-methoxyethylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2651102
N-ethyl-2-pyrimidin-2-ylsulfanylacetamide
CID 39082382
N-[2-(dimethylamino)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 39082404

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-2-pyrimidin-2-ylsulfanylacetamide (CID 9202382) is N-[2-(4-tert-butylphenoxy)ethyl]-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)ethyl]-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)ethyl]-2-pyrimidin-2-ylsulfanylacetamide is CC(C)(C)c1ccc(OCCNC(=O)CSc2ncccn2)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)ethyl]-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is WZFZEXXODFTGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-18(2,3)14-5-7-15(8-6-14)23-12-11-19-16(22)13-24-17-20-9-4-10-21-17/h4-10H,11-13H2,1-3H3,(H,19,22).
What are the key properties of N-[2-(4-tert-butylphenoxy)ethyl]-2-pyrimidin-2-ylsulfanylacetamide?
N-[2-(4-tert-butylphenoxy)ethyl]-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 345.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)ethyl]-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 9202382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).