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

C22H20FN3O3S2 — CID 4950344

IUPAC2-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccccc1F
InChIInChI=1S/C22H20FN3O3S2/c23-20-9-5-4-8-19(20)21(27)26-22(30)25-17-10-12-18(13-11-17)31(28,29)24-15-14-16-6-2-1-3-7-16/h1-13,24H,14-15H2,(H2,25,26,27,30)
InChIKeyYXYHKRQMZKFCBC-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.47
Rot. Bonds7

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

2-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 4950344) has the molecular formula C22H20FN3O3S2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID4950344
Molecular FormulaC22H20FN3O3S2
Molecular Weight457.55 g/mol
Exact Mass457.09
IUPAC Name2-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccccc1F
InChIInChI=1S/C22H20FN3O3S2/c23-20-9-5-4-8-19(20)21(27)26-22(30)25-17-10-12-18(13-11-17)31(28,29)24-15-14-16-6-2-1-3-7-16/h1-13,24H,14-15H2,(H2,25,26,27,30)
InChIKeyYXYHKRQMZKFCBC-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-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5191610
4-methyl-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5191397
5-bromo-2-ethoxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17353135
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628476
4-butan-2-yloxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17141479
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide
CID 4929080
(E)-3-(2-chlorophenyl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 6297348
2-methoxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4932985
4-[(2-fluorobenzoyl)carbamothioylamino]benzoate
CID 7316472
4-chloro-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 4110983
3-(furan-2-yl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 3518953
2-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4950384

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 4950344) is 2-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is YXYHKRQMZKFCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S2/c23-20-9-5-4-8-19(20)21(27)26-22(30)25-17-10-12-18(13-11-17)31(28,29)24-15-14-16-6-2-1-3-7-16/h1-13,24H,14-15H2,(H2,25,26,27,30).
What are the key properties of 2-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide?
2-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 2-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4950344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).