4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide

C22H19FN2O2S — CID 17067103

IUPAC4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(OCCc2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H19FN2O2S/c23-18-8-6-17(7-9-18)21(26)25-22(28)24-19-10-12-20(13-11-19)27-15-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H2,24,25,26,28)
InChIKeyYNGBQIFIPKJIAJ-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.57
Rot. Bonds6

About 4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide

4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17067103) has the molecular formula C22H19FN2O2S and a molecular weight of 394.47 g/mol. Its IUPAC name is 4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17067103
Molecular FormulaC22H19FN2O2S
Molecular Weight394.47 g/mol
Exact Mass394.12
IUPAC Name4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(OCCc2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H19FN2O2S/c23-18-8-6-17(7-9-18)21(26)25-22(28)24-19-10-12-20(13-11-19)27-15-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H2,24,25,26,28)
InChIKeyYNGBQIFIPKJIAJ-UHFFFAOYSA-N
XLogP4.57
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
N-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956828
4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067139
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956992
N-cyclohexyl-4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 28587936
N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956837
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43887345
3,4,5-trimethoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067082
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177779
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17130341
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956802

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide (CID 17067103) is 4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(OCCc2ccccc2)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is YNGBQIFIPKJIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2S/c23-18-8-6-17(7-9-18)21(26)25-22(28)24-19-10-12-20(13-11-19)27-15-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H2,24,25,26,28).
What are the key properties of 4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide?
4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 394.47 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17067103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).