2-(2,4-dibromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide

C21H19Br2N5O4S2 — CID 3315210

IUPAC2-(2,4-dibromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Br)cc2)n1
InChIInChI=1S/C21H19Br2N5O4S2/c1-12-9-13(2)25-20(24-12)28-34(30,31)16-6-4-15(5-7-16)26-21(33)27-19(29)11-32-18-8-3-14(22)10-17(18)23/h3-10H,11H2,1-2H3,(H,24,25,28)(H2,26,27,29,33)
InChIKeyOTGRDPMHNRNIQL-UHFFFAOYSA-N
MW629.36 g/mol
LogP4.31
Rot. Bonds7

About 2-(2,4-dibromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide

2-(2,4-dibromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide (PubChem CID 3315210) has the molecular formula C21H19Br2N5O4S2 and a molecular weight of 629.36 g/mol. Its IUPAC name is 2-(2,4-dibromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dibromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
PubChem CID3315210
Molecular FormulaC21H19Br2N5O4S2
Molecular Weight629.36 g/mol
Exact Mass626.92
IUPAC Name2-(2,4-dibromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Br)cc2)n1
InChIInChI=1S/C21H19Br2N5O4S2/c1-12-9-13(2)25-20(24-12)28-34(30,31)16-6-4-15(5-7-16)26-21(33)27-19(29)11-32-18-8-3-14(22)10-17(18)23/h3-10H,11H2,1-2H3,(H,24,25,28)(H2,26,27,29,33)
InChIKeyOTGRDPMHNRNIQL-UHFFFAOYSA-N
XLogP4.31
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.36
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(2,4-dibromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)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

2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3344248
2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 3316791
5-bromo-2-chloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 43914471
2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide
CID 3313169
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-2-methylphenoxy)acetamide
CID 5117753
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide
CID 3299373
2-(2,4-dibromophenoxy)-N-[(4-fluorophenyl)carbamothioyl]acetamide
CID 3310435
2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3347596
3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3374660
5-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide
CID 89096337
N-[(4-acetamidophenyl)carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide
CID 3288534
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]tetradecanamide
CID 54792208

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(2,4-dibromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide (CID 3315210) is 2-(2,4-dibromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(2,4-dibromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(2,4-dibromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Br)cc2)n1.
What is the InChIKey of 2-(2,4-dibromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide?
The InChIKey is OTGRDPMHNRNIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br2N5O4S2/c1-12-9-13(2)25-20(24-12)28-34(30,31)16-6-4-15(5-7-16)26-21(33)27-19(29)11-32-18-8-3-14(22)10-17(18)23/h3-10H,11H2,1-2H3,(H,24,25,28)(H2,26,27,29,33).
What are the key properties of 2-(2,4-dibromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide?
2-(2,4-dibromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide has a molecular weight of 629.36 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 3315210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).