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

C24H24BrN3O4S2 — CID 3383248

IUPAC2-(4-bromo-3-methylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)c(C)c3)cc2)c(C)c1
InChIInChI=1S/C24H24BrN3O4S2/c1-15-4-11-22(17(3)12-15)28-34(30,31)20-8-5-18(6-9-20)26-24(33)27-23(29)14-32-19-7-10-21(25)16(2)13-19/h4-13,28H,14H2,1-3H3,(H2,26,27,29,33)
InChIKeyZAUPGOMYJGSXLO-UHFFFAOYSA-N
MW562.51 g/mol
LogP5.07
Rot. Bonds7

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

2-(4-bromo-3-methylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide (PubChem CID 3383248) has the molecular formula C24H24BrN3O4S2 and a molecular weight of 562.51 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
PubChem CID3383248
Molecular FormulaC24H24BrN3O4S2
Molecular Weight562.51 g/mol
Exact Mass561.04
IUPAC Name2-(4-bromo-3-methylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)c(C)c3)cc2)c(C)c1
InChIInChI=1S/C24H24BrN3O4S2/c1-15-4-11-22(17(3)12-15)28-34(30,31)20-8-5-18(6-9-20)26-24(33)27-23(29)14-32-19-7-10-21(25)16(2)13-19/h4-13,28H,14H2,1-3H3,(H2,26,27,29,33)
InChIKeyZAUPGOMYJGSXLO-UHFFFAOYSA-N
XLogP5.07
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 55.07
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

2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3347596
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]acetamide
CID 1013498
2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 5208543
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-3-methylphenoxy)acetamide
CID 3383246
2-(4-bromo-3-methylphenoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide
CID 3378855
2-(4-bromo-3-methylphenoxy)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3383244
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide
CID 3306109
2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide
CID 3378849
ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 3377359
2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3344248
N-[[4-[(2,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 157439791

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide (CID 3383248) is 2-(4-bromo-3-methylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide is Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)c(C)c3)cc2)c(C)c1.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide?
The InChIKey is ZAUPGOMYJGSXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O4S2/c1-15-4-11-22(17(3)12-15)28-34(30,31)20-8-5-18(6-9-20)26-24(33)27-23(29)14-32-19-7-10-21(25)16(2)13-19/h4-13,28H,14H2,1-3H3,(H2,26,27,29,33).
What are the key properties of 2-(4-bromo-3-methylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide?
2-(4-bromo-3-methylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide has a molecular weight of 562.51 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 3383248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).