N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide

C21H18FN3O3S2 — CID 4929080

IUPACN-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H18FN3O3S2/c22-17-8-6-16(7-9-17)20(26)25-21(29)24-18-10-12-19(13-11-18)30(27,28)23-14-15-4-2-1-3-5-15/h1-13,23H,14H2,(H2,24,25,26,29)
InChIKeyYNIFTTCTNZJVMU-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.43
Rot. Bonds6

About N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide

N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide (PubChem CID 4929080) has the molecular formula C21H18FN3O3S2 and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide
PubChem CID4929080
Molecular FormulaC21H18FN3O3S2
Molecular Weight443.53 g/mol
Exact Mass443.08
IUPAC NameN-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H18FN3O3S2/c22-17-8-6-16(7-9-17)20(26)25-21(29)24-18-10-12-19(13-11-18)30(27,28)23-14-15-4-2-1-3-5-15/h1-13,23H,14H2,(H2,24,25,26,29)
InChIKeyYNIFTTCTNZJVMU-UHFFFAOYSA-N
XLogP3.43
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.43
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
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953078
4-fluoro-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17171054
1-N,4-N-bis[4-(benzylsulfamoyl)phenyl]benzene-1,4-dicarboxamide
CID 4929117
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4929027
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 4929109
1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea
CID 4928890
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628476
4-methyl-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5191397
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957701
N-benzyl-4-fluorobenzenesulfonamide
CID 835474
4-[4-(benzylsulfamoyl)phenyl]-N-phenylbenzamide
CID 46385849

Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide?
The IUPAC name of N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide (CID 4929080) is N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide?
The canonical SMILES for N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide?
The InChIKey is YNIFTTCTNZJVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S2/c22-17-8-6-16(7-9-17)20(26)25-21(29)24-18-10-12-19(13-11-18)30(27,28)23-14-15-4-2-1-3-5-15/h1-13,23H,14H2,(H2,24,25,26,29).
What are the key properties of N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide?
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide has a molecular weight of 443.53 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide is sourced from PubChem (CID 4929080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).