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

C19H16FN3O4S2 — CID 17171054

IUPAC4-fluoro-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O4S2/c20-14-5-3-13(4-6-14)18(24)23-19(28)22-15-7-9-17(10-8-15)29(25,26)21-12-16-2-1-11-27-16/h1-11,21H,12H2,(H2,22,23,24,28)
InChIKeyNQLRPTIPFGWMAJ-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.02
Rot. Bonds6

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

4-fluoro-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17171054) has the molecular formula C19H16FN3O4S2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-fluoro-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17171054
Molecular FormulaC19H16FN3O4S2
Molecular Weight433.49 g/mol
Exact Mass433.06
IUPAC Name4-fluoro-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O4S2/c20-14-5-3-13(4-6-14)18(24)23-19(28)22-15-7-9-17(10-8-15)29(25,26)21-12-16-2-1-11-27-16/h1-11,21H,12H2,(H2,22,23,24,28)
InChIKeyNQLRPTIPFGWMAJ-UHFFFAOYSA-N
XLogP3.02
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide
CID 4929080
N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17171029
N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 17171037
[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea
CID 169358880
N-(4-chlorophenyl)-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 2687824
N-(3,4-difluorophenyl)-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 9165761
N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide
CID 17171044
4-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5191610
1-(3,5-dimethylphenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea
CID 25039568
1-[4-(furan-2-ylmethylsulfamoyl)phenyl]-3-(2-methylprop-2-enyl)thiourea
CID 25035237
(E)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 17171135
5-bromo-2-ethoxy-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17171112

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-fluoro-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 17171054) is 4-fluoro-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is NQLRPTIPFGWMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4S2/c20-14-5-3-13(4-6-14)18(24)23-19(28)22-15-7-9-17(10-8-15)29(25,26)21-12-16-2-1-11-27-16/h1-11,21H,12H2,(H2,22,23,24,28).
What are the key properties of 4-fluoro-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide?
4-fluoro-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 433.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17171054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).