4-(dipropylsulfamoyl)-N-[(4-fluorophenyl)carbamothioyl]benzamide

C20H24FN3O3S2 — CID 2731790

IUPAC4-(dipropylsulfamoyl)-N-[(4-fluorophenyl)carbamothioyl]benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)NC(=S)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H24FN3O3S2/c1-3-13-24(14-4-2)29(26,27)18-11-5-15(6-12-18)19(25)23-20(28)22-17-9-7-16(21)8-10-17/h5-12H,3-4,13-14H2,1-2H3,(H2,22,23,25,28)
InChIKeyHRKKBKZTMUPKNJ-UHFFFAOYSA-N
MW437.56 g/mol
LogP3.76
Rot. Bonds8

About 4-(dipropylsulfamoyl)-N-[(4-fluorophenyl)carbamothioyl]benzamide

4-(dipropylsulfamoyl)-N-[(4-fluorophenyl)carbamothioyl]benzamide (PubChem CID 2731790) has the molecular formula C20H24FN3O3S2 and a molecular weight of 437.56 g/mol. Its IUPAC name is 4-(dipropylsulfamoyl)-N-[(4-fluorophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-(dipropylsulfamoyl)-N-[(4-fluorophenyl)carbamothioyl]benzamide
PubChem CID2731790
Molecular FormulaC20H24FN3O3S2
Molecular Weight437.56 g/mol
Exact Mass437.12
IUPAC Name4-(dipropylsulfamoyl)-N-[(4-fluorophenyl)carbamothioyl]benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)NC(=S)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H24FN3O3S2/c1-3-13-24(14-4-2)29(26,27)18-11-5-15(6-12-18)19(25)23-20(28)22-17-9-7-16(21)8-10-17/h5-12H,3-4,13-14H2,1-2H3,(H2,22,23,25,28)
InChIKeyHRKKBKZTMUPKNJ-UHFFFAOYSA-N
XLogP3.76
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
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CID 2470552
4-[2-(7-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 127043469
N-(2-Ethyl-phenyl)-4-(pyrrolidine-1-sulfonyl)-benzamide
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N-(3-acetamidophenyl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 2482626
4-(Pyrrolidine-1-sulfonyl)-N-o-tolyl-benzamide
CID 3147990
N-[(2-fluorophenyl)methyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 4781208
3-fluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 6457724
N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 780268
3-[(diethylamino)sulfonyl]-N-(3-methylphenyl)benzamide
CID 789345
3-methyl-N-[(4 sulfamoylphenyl)carbamothioyl]benzamide
CID 905210
4-{[(benzoylamino)carbothioyl]amino}-N-methyl-N-phenylbenzenesulfonamide
CID 1226740

Frequently Asked Questions

What is the IUPAC name of 4-(dipropylsulfamoyl)-N-[(4-fluorophenyl)carbamothioyl]benzamide?
The IUPAC name of 4-(dipropylsulfamoyl)-N-[(4-fluorophenyl)carbamothioyl]benzamide (CID 2731790) is 4-(dipropylsulfamoyl)-N-[(4-fluorophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-(dipropylsulfamoyl)-N-[(4-fluorophenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-(dipropylsulfamoyl)-N-[(4-fluorophenyl)carbamothioyl]benzamide is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NC(=S)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 4-(dipropylsulfamoyl)-N-[(4-fluorophenyl)carbamothioyl]benzamide?
The InChIKey is HRKKBKZTMUPKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3S2/c1-3-13-24(14-4-2)29(26,27)18-11-5-15(6-12-18)19(25)23-20(28)22-17-9-7-16(21)8-10-17/h5-12H,3-4,13-14H2,1-2H3,(H2,22,23,25,28).
What are the key properties of 4-(dipropylsulfamoyl)-N-[(4-fluorophenyl)carbamothioyl]benzamide?
4-(dipropylsulfamoyl)-N-[(4-fluorophenyl)carbamothioyl]benzamide has a molecular weight of 437.56 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dipropylsulfamoyl)-N-[(4-fluorophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 2731790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).