[4-[3-(5-phenylfuran-2-yl)propanoylamino]phenyl] thiocyanate

C20H16N2O2S — CID 16651759

IUPAC[4-[3-(5-phenylfuran-2-yl)propanoylamino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)CCc2ccc(-c3ccccc3)o2)cc1
InChIInChI=1S/C20H16N2O2S/c21-14-25-18-10-6-16(7-11-18)22-20(23)13-9-17-8-12-19(24-17)15-4-2-1-3-5-15/h1-8,10-12H,9,13H2,(H,22,23)
InChIKeyKNOLCRQMPOHIIS-UHFFFAOYSA-N
MW348.43 g/mol
LogP5.09
Rot. Bonds6

About [4-[3-(5-phenylfuran-2-yl)propanoylamino]phenyl] thiocyanate

[4-[3-(5-phenylfuran-2-yl)propanoylamino]phenyl] thiocyanate (PubChem CID 16651759) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is [4-[3-(5-phenylfuran-2-yl)propanoylamino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[3-(5-phenylfuran-2-yl)propanoylamino]phenyl] thiocyanate
PubChem CID16651759
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name[4-[3-(5-phenylfuran-2-yl)propanoylamino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)CCc2ccc(-c3ccccc3)o2)cc1
InChIInChI=1S/C20H16N2O2S/c21-14-25-18-10-6-16(7-11-18)22-20(23)13-9-17-8-12-19(24-17)15-4-2-1-3-5-15/h1-8,10-12H,9,13H2,(H,22,23)
InChIKeyKNOLCRQMPOHIIS-UHFFFAOYSA-N
XLogP5.09
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.43
LogP ≤ 55.09
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

N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)propanamide
CID 8748160
N-(3-chloro-2-methylphenyl)-3-(5-phenylfuran-2-yl)propanamide
CID 22587391
N-tert-butyl-3-(5-phenylfuran-2-yl)propanamide
CID 51149871
N'-[2-(4-methylphenyl)sulfanylacetyl]-3-(5-phenylfuran-2-yl)propanehydrazide
CID 9418178
methyl 4-oxo-4-(4-thiocyanatoanilino)butanoate
CID 108797555
N-(4-acetamidophenyl)-3-[5-(3,4-dimethylphenyl)furan-2-yl]propanamide
CID 46271038
N-phenyl-2-[4-[3-(5-phenylfuran-2-yl)propanoyl]piperazin-1-yl]acetamide
CID 34435663
N-(3-fluorophenyl)-3-[5-(4-fluorophenyl)furan-2-yl]propanamide
CID 22587363
N-(2-methyl-5-methylsulfonylphenyl)-3-(5-phenylfuran-2-yl)propanamide
CID 26811818
N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide
CID 46667755
methyl 2-hydroxy-3-[3-(5-phenylfuran-2-yl)propanoylamino]benzoate
CID 56576384
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-3-(5-phenylfuran-2-yl)propanamide
CID 42377200

Frequently Asked Questions

What is the IUPAC name of [4-[3-(5-phenylfuran-2-yl)propanoylamino]phenyl] thiocyanate?
The IUPAC name of [4-[3-(5-phenylfuran-2-yl)propanoylamino]phenyl] thiocyanate (CID 16651759) is [4-[3-(5-phenylfuran-2-yl)propanoylamino]phenyl] thiocyanate.
What is the SMILES notation for [4-[3-(5-phenylfuran-2-yl)propanoylamino]phenyl] thiocyanate?
The canonical SMILES for [4-[3-(5-phenylfuran-2-yl)propanoylamino]phenyl] thiocyanate is N#CSc1ccc(NC(=O)CCc2ccc(-c3ccccc3)o2)cc1.
What is the InChIKey of [4-[3-(5-phenylfuran-2-yl)propanoylamino]phenyl] thiocyanate?
The InChIKey is KNOLCRQMPOHIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c21-14-25-18-10-6-16(7-11-18)22-20(23)13-9-17-8-12-19(24-17)15-4-2-1-3-5-15/h1-8,10-12H,9,13H2,(H,22,23).
What are the key properties of [4-[3-(5-phenylfuran-2-yl)propanoylamino]phenyl] thiocyanate?
[4-[3-(5-phenylfuran-2-yl)propanoylamino]phenyl] thiocyanate has a molecular weight of 348.43 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(5-phenylfuran-2-yl)propanoylamino]phenyl] thiocyanate is sourced from PubChem (CID 16651759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).