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

C22H20FN3O3S2 — CID 5191610

IUPAC4-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H20FN3O3S2/c23-18-8-6-17(7-9-18)21(27)26-22(30)25-19-10-12-20(13-11-19)31(28,29)24-15-14-16-4-2-1-3-5-16/h1-13,24H,14-15H2,(H2,25,26,27,30)
InChIKeySFNZRJCYISCMSB-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.47
Rot. Bonds7

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

4-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 5191610) has the molecular formula C22H20FN3O3S2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 4-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID5191610
Molecular FormulaC22H20FN3O3S2
Molecular Weight457.55 g/mol
Exact Mass457.09
IUPAC Name4-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H20FN3O3S2/c23-18-8-6-17(7-9-18)21(27)26-22(30)25-19-10-12-20(13-11-19)31(28,29)24-15-14-16-4-2-1-3-5-16/h1-13,24H,14-15H2,(H2,25,26,27,30)
InChIKeySFNZRJCYISCMSB-UHFFFAOYSA-N
XLogP3.47
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5191397
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide
CID 4929080
2-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4950344
4-[2-(4-fluorophenyl)ethylsulfamoyl]-N-phenylbenzamide
CID 109061048
4-butan-2-yloxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17141479
4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067103
4-chloro-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 4110983
4-bromo-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 5049971
4-fluoro-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17171054
4-tert-butyl-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 3595428
4-(2-phenylethoxy)-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 4956301
(E)-3-(4-fluorophenyl)-N-[4-(2-phenylethylsulfamoyl)phenyl]prop-2-enamide
CID 6291291

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 5191610) is 4-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is SFNZRJCYISCMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S2/c23-18-8-6-17(7-9-18)21(27)26-22(30)25-19-10-12-20(13-11-19)31(28,29)24-15-14-16-4-2-1-3-5-16/h1-13,24H,14-15H2,(H2,25,26,27,30).
What are the key properties of 4-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide?
4-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 457.55 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 5191610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).