[4-[3-(4-ethylphenoxy)propanoylamino]phenyl] thiocyanate

C18H18N2O2S — CID 108795847

IUPAC[4-[3-(4-ethylphenoxy)propanoylamino]phenyl] thiocyanate
SMILESCCc1ccc(OCCC(=O)Nc2ccc(SC#N)cc2)cc1
InChIInChI=1S/C18H18N2O2S/c1-2-14-3-7-16(8-4-14)22-12-11-18(21)20-15-5-9-17(10-6-15)23-13-19/h3-10H,2,11-12H2,1H3,(H,20,21)
InChIKeyQVHOWPACFYXUCV-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.23
Rot. Bonds7

About [4-[3-(4-ethylphenoxy)propanoylamino]phenyl] thiocyanate

[4-[3-(4-ethylphenoxy)propanoylamino]phenyl] thiocyanate (PubChem CID 108795847) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is [4-[3-(4-ethylphenoxy)propanoylamino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[3-(4-ethylphenoxy)propanoylamino]phenyl] thiocyanate
PubChem CID108795847
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name[4-[3-(4-ethylphenoxy)propanoylamino]phenyl] thiocyanate
SMILESCCc1ccc(OCCC(=O)Nc2ccc(SC#N)cc2)cc1
InChIInChI=1S/C18H18N2O2S/c1-2-14-3-7-16(8-4-14)22-12-11-18(21)20-15-5-9-17(10-6-15)23-13-19/h3-10H,2,11-12H2,1H3,(H,20,21)
InChIKeyQVHOWPACFYXUCV-UHFFFAOYSA-N
XLogP4.23
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(3,5-dimethylphenoxy)propanoylamino]phenyl] thiocyanate
CID 17034710
4-(4-ethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 19173503
N-(4-butylphenyl)-3-(4-ethylphenoxy)propanamide
CID 108795729
propan-2-yl 4-[3-(4-ethylphenoxy)propanoylamino]benzoate
CID 108807279
methyl 4-oxo-4-(4-thiocyanatoanilino)butanoate
CID 108797555
3-(4-ethylphenoxy)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 108739321
2-(4-ethylphenoxy)-N-[4-(2-phenoxyethoxy)phenyl]acetamide
CID 4958186
3-(4-fluorophenoxy)-N-(4-propylphenyl)propanamide
CID 112816800
butyl 4-[4-(4-ethylphenoxy)butanoylamino]benzoate
CID 19173521
N-(2,6-dimethylphenyl)-3-(4-ethylphenoxy)propanamide
CID 108795911
N-(4-butoxyphenyl)butanamide
CID 4939679
2-(4-aminophenoxy)-N-(4-ethylphenyl)acetamide
CID 39107615

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-ethylphenoxy)propanoylamino]phenyl] thiocyanate?
The IUPAC name of [4-[3-(4-ethylphenoxy)propanoylamino]phenyl] thiocyanate (CID 108795847) is [4-[3-(4-ethylphenoxy)propanoylamino]phenyl] thiocyanate.
What is the SMILES notation for [4-[3-(4-ethylphenoxy)propanoylamino]phenyl] thiocyanate?
The canonical SMILES for [4-[3-(4-ethylphenoxy)propanoylamino]phenyl] thiocyanate is CCc1ccc(OCCC(=O)Nc2ccc(SC#N)cc2)cc1.
What is the InChIKey of [4-[3-(4-ethylphenoxy)propanoylamino]phenyl] thiocyanate?
The InChIKey is QVHOWPACFYXUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-2-14-3-7-16(8-4-14)22-12-11-18(21)20-15-5-9-17(10-6-15)23-13-19/h3-10H,2,11-12H2,1H3,(H,20,21).
What are the key properties of [4-[3-(4-ethylphenoxy)propanoylamino]phenyl] thiocyanate?
[4-[3-(4-ethylphenoxy)propanoylamino]phenyl] thiocyanate has a molecular weight of 326.42 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-ethylphenoxy)propanoylamino]phenyl] thiocyanate is sourced from PubChem (CID 108795847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).