2-[2-ethoxy-6-iodo-4-(piperidine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide

C24H29IN2O3S — CID 126274308

IUPAC2-[2-ethoxy-6-iodo-4-(piperidine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide
SMILESCCOc1cc(C(=S)N2CCCCC2)cc(I)c1OCC(=O)Nc1ccc(CC)cc1
InChIInChI=1S/C24H29IN2O3S/c1-3-17-8-10-19(11-9-17)26-22(28)16-30-23-20(25)14-18(15-21(23)29-4-2)24(31)27-12-6-5-7-13-27/h8-11,14-15H,3-7,12-13,16H2,1-2H3,(H,26,28)
InChIKeyQKJIFHAUJSFFNR-UHFFFAOYSA-N
MW552.48 g/mol
LogP5.43
Rot. Bonds8

About 2-[2-ethoxy-6-iodo-4-(piperidine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide

2-[2-ethoxy-6-iodo-4-(piperidine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide (PubChem CID 126274308) has the molecular formula C24H29IN2O3S and a molecular weight of 552.48 g/mol. Its IUPAC name is 2-[2-ethoxy-6-iodo-4-(piperidine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-ethoxy-6-iodo-4-(piperidine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide
PubChem CID126274308
Molecular FormulaC24H29IN2O3S
Molecular Weight552.48 g/mol
Exact Mass552.09
IUPAC Name2-[2-ethoxy-6-iodo-4-(piperidine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide
SMILESCCOc1cc(C(=S)N2CCCCC2)cc(I)c1OCC(=O)Nc1ccc(CC)cc1
InChIInChI=1S/C24H29IN2O3S/c1-3-17-8-10-19(11-9-17)26-22(28)16-30-23-20(25)14-18(15-21(23)29-4-2)24(31)27-12-6-5-7-13-27/h8-11,14-15H,3-7,12-13,16H2,1-2H3,(H,26,28)
InChIKeyQKJIFHAUJSFFNR-UHFFFAOYSA-N
XLogP5.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.48
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126272361
2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide
CID 126263104
2-[2-ethoxy-6-iodo-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 126271903
2-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126251653
2-[2-bromo-6-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 126261406
N-(4-chlorophenyl)-2-[2-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 1285420
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-(4-ethylphenyl)acetamide
CID 17201814
2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide
CID 126269034
2-[2-chloro-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide
CID 126251330
2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide
CID 126390228
[2-(4-ethylanilino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 18273018
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126278506

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-6-iodo-4-(piperidine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[2-ethoxy-6-iodo-4-(piperidine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide (CID 126274308) is 2-[2-ethoxy-6-iodo-4-(piperidine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[2-ethoxy-6-iodo-4-(piperidine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[2-ethoxy-6-iodo-4-(piperidine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide is CCOc1cc(C(=S)N2CCCCC2)cc(I)c1OCC(=O)Nc1ccc(CC)cc1.
What is the InChIKey of 2-[2-ethoxy-6-iodo-4-(piperidine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide?
The InChIKey is QKJIFHAUJSFFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29IN2O3S/c1-3-17-8-10-19(11-9-17)26-22(28)16-30-23-20(25)14-18(15-21(23)29-4-2)24(31)27-12-6-5-7-13-27/h8-11,14-15H,3-7,12-13,16H2,1-2H3,(H,26,28).
What are the key properties of 2-[2-ethoxy-6-iodo-4-(piperidine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide?
2-[2-ethoxy-6-iodo-4-(piperidine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide has a molecular weight of 552.48 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-6-iodo-4-(piperidine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 126274308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).