3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

C22H20BrN3O3S2 — CID 54791735

IUPAC3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(Br)c3)cc2)c(C)c1
InChIInChI=1S/C22H20BrN3O3S2/c1-14-6-11-20(15(2)12-14)26-31(28,29)19-9-7-18(8-10-19)24-22(30)25-21(27)16-4-3-5-17(23)13-16/h3-13,26H,1-2H3,(H2,24,25,27,30)
InChIKeySNORIFJLBYIJRC-UHFFFAOYSA-N
MW518.46 g/mol
LogP4.99
Rot. Bonds5

About 3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 54791735) has the molecular formula C22H20BrN3O3S2 and a molecular weight of 518.46 g/mol. Its IUPAC name is 3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID54791735
Molecular FormulaC22H20BrN3O3S2
Molecular Weight518.46 g/mol
Exact Mass517.01
IUPAC Name3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(Br)c3)cc2)c(C)c1
InChIInChI=1S/C22H20BrN3O3S2/c1-14-6-11-20(15(2)12-14)26-31(28,29)19-9-7-18(8-10-19)24-22(30)25-21(27)16-4-3-5-17(23)13-16/h3-13,26H,1-2H3,(H2,24,25,27,30)
InChIKeySNORIFJLBYIJRC-UHFFFAOYSA-N
XLogP4.99
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17139891
4-chloro-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrosobenzamide
CID 89096409
N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-3-iodobenzamide
CID 98112403
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17112927
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide
CID 3306109
3-[(2,4-dimethylphenyl)sulfamoyl]-N-(4-methylphenyl)benzamide
CID 109065728
2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3347596
3-bromo-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide
CID 5095159
3-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 54791626
3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3376202
3-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089600
5-bromo-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide
CID 17094248

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 54791735) is 3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(Br)c3)cc2)c(C)c1.
What is the InChIKey of 3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is SNORIFJLBYIJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O3S2/c1-14-6-11-20(15(2)12-14)26-31(28,29)19-9-7-18(8-10-19)24-22(30)25-21(27)16-4-3-5-17(23)13-16/h3-13,26H,1-2H3,(H2,24,25,27,30).
What are the key properties of 3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 518.46 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 54791735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).