2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide

C23H22BrN3O4S2 — CID 3347596

IUPAC2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3)cc2)c(C)c1
InChIInChI=1S/C23H22BrN3O4S2/c1-15-3-12-21(16(2)13-15)27-33(29,30)20-10-6-18(7-11-20)25-23(32)26-22(28)14-31-19-8-4-17(24)5-9-19/h3-13,27H,14H2,1-2H3,(H2,25,26,28,32)
InChIKeyREUIETUJKHHQMK-UHFFFAOYSA-N
MW548.48 g/mol
LogP4.76
Rot. Bonds7

About 2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide

2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide (PubChem CID 3347596) has the molecular formula C23H22BrN3O4S2 and a molecular weight of 548.48 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
PubChem CID3347596
Molecular FormulaC23H22BrN3O4S2
Molecular Weight548.48 g/mol
Exact Mass547.02
IUPAC Name2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3)cc2)c(C)c1
InChIInChI=1S/C23H22BrN3O4S2/c1-15-3-12-21(16(2)13-15)27-33(29,30)20-10-6-18(7-11-20)25-23(32)26-22(28)14-31-19-8-4-17(24)5-9-19/h3-13,27H,14H2,1-2H3,(H2,25,26,28,32)
InChIKeyREUIETUJKHHQMK-UHFFFAOYSA-N
XLogP4.76
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.48
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide 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]-2-(4-methylphenoxy)acetamide
CID 4634343
2-(4-bromo-3-methylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3383248
2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 5208543
2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3344248
2-(4-bromo-3-methylphenoxy)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 1013498
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
2-(4-bromophenoxy)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 55346018
N-[[4-[(2,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 157439791
3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54791735
N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide
CID 1016495
N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide
CID 1016462

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide (CID 3347596) is 2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide is Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3)cc2)c(C)c1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide?
The InChIKey is REUIETUJKHHQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O4S2/c1-15-3-12-21(16(2)13-15)27-33(29,30)20-10-6-18(7-11-20)25-23(32)26-22(28)14-31-19-8-4-17(24)5-9-19/h3-13,27H,14H2,1-2H3,(H2,25,26,28,32).
What are the key properties of 2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide?
2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide has a molecular weight of 548.48 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 3347596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).