[4-[3-(3,5-dimethylphenoxy)propanoylamino]phenyl] thiocyanate

C18H18N2O2S — CID 17034710

IUPAC[4-[3-(3,5-dimethylphenoxy)propanoylamino]phenyl] thiocyanate
SMILESCc1cc(C)cc(OCCC(=O)Nc2ccc(SC#N)cc2)c1
InChIInChI=1S/C18H18N2O2S/c1-13-9-14(2)11-16(10-13)22-8-7-18(21)20-15-3-5-17(6-4-15)23-12-19/h3-6,9-11H,7-8H2,1-2H3,(H,20,21)
InChIKeyTXCQWUAQOAQKNS-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.28
Rot. Bonds6

About [4-[3-(3,5-dimethylphenoxy)propanoylamino]phenyl] thiocyanate

[4-[3-(3,5-dimethylphenoxy)propanoylamino]phenyl] thiocyanate (PubChem CID 17034710) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is [4-[3-(3,5-dimethylphenoxy)propanoylamino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[3-(3,5-dimethylphenoxy)propanoylamino]phenyl] thiocyanate
PubChem CID17034710
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name[4-[3-(3,5-dimethylphenoxy)propanoylamino]phenyl] thiocyanate
SMILESCc1cc(C)cc(OCCC(=O)Nc2ccc(SC#N)cc2)c1
InChIInChI=1S/C18H18N2O2S/c1-13-9-14(2)11-16(10-13)22-8-7-18(21)20-15-3-5-17(6-4-15)23-12-19/h3-6,9-11H,7-8H2,1-2H3,(H,20,21)
InChIKeyTXCQWUAQOAQKNS-UHFFFAOYSA-N
XLogP4.28
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.28
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-(4-ethylphenoxy)propanoylamino]phenyl] thiocyanate
CID 108795847
3-(3,5-dimethylphenoxy)-N-[4-[(2-methoxyacetyl)amino]phenyl]propanamide
CID 46584839
methyl 2-[4-[3-(3,5-dimethylphenoxy)propanoylamino]phenoxy]acetate
CID 55709060
methyl 4-oxo-4-(4-thiocyanatoanilino)butanoate
CID 108797555
3-(3,5-dimethylphenoxy)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]propanamide
CID 60549520
3-(3,5-dimethylphenoxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 55573139
3-(2,5-dimethylphenoxy)-N-(4-methylsulfanylphenyl)propanamide
CID 42369765
N-(4-chlorophenyl)-3-(3-methylphenoxy)propanamide
CID 7965845
4-[3-(3,5-dimethylphenoxy)propanoylamino]-N-(2-methoxyphenyl)benzamide
CID 35504895
2-(3,5-dimethylphenoxy)-N-(4-iodophenyl)acetamide
CID 2554425
3-(3,5-dimethylphenoxy)propanehydrazide
CID 43244782
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethylphenoxy)propanamide
CID 35505939

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,5-dimethylphenoxy)propanoylamino]phenyl] thiocyanate?
The IUPAC name of [4-[3-(3,5-dimethylphenoxy)propanoylamino]phenyl] thiocyanate (CID 17034710) is [4-[3-(3,5-dimethylphenoxy)propanoylamino]phenyl] thiocyanate.
What is the SMILES notation for [4-[3-(3,5-dimethylphenoxy)propanoylamino]phenyl] thiocyanate?
The canonical SMILES for [4-[3-(3,5-dimethylphenoxy)propanoylamino]phenyl] thiocyanate is Cc1cc(C)cc(OCCC(=O)Nc2ccc(SC#N)cc2)c1.
What is the InChIKey of [4-[3-(3,5-dimethylphenoxy)propanoylamino]phenyl] thiocyanate?
The InChIKey is TXCQWUAQOAQKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-13-9-14(2)11-16(10-13)22-8-7-18(21)20-15-3-5-17(6-4-15)23-12-19/h3-6,9-11H,7-8H2,1-2H3,(H,20,21).
What are the key properties of [4-[3-(3,5-dimethylphenoxy)propanoylamino]phenyl] thiocyanate?
[4-[3-(3,5-dimethylphenoxy)propanoylamino]phenyl] thiocyanate has a molecular weight of 326.42 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,5-dimethylphenoxy)propanoylamino]phenyl] thiocyanate is sourced from PubChem (CID 17034710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).