5-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide

C22H26BrN3O3S — CID 46760899

IUPAC5-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)c1C
InChIInChI=1S/C22H26BrN3O3S/c1-5-20(27)24-17-7-6-8-18(14(17)4)25-22(30)26-21(28)16-11-15(23)9-10-19(16)29-12-13(2)3/h6-11,13H,5,12H2,1-4H3,(H,24,27)(H2,25,26,28,30)
InChIKeyPPLZMVNMTKMEAY-UHFFFAOYSA-N
MW492.44 g/mol
LogP5.27
Rot. Bonds7

About 5-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide

5-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide (PubChem CID 46760899) has the molecular formula C22H26BrN3O3S and a molecular weight of 492.44 g/mol. Its IUPAC name is 5-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
PubChem CID46760899
Molecular FormulaC22H26BrN3O3S
Molecular Weight492.44 g/mol
Exact Mass491.09
IUPAC Name5-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)c1C
InChIInChI=1S/C22H26BrN3O3S/c1-5-20(27)24-17-7-6-8-18(14(17)4)25-22(30)26-21(28)16-11-15(23)9-10-19(16)29-12-13(2)3/h6-11,13H,5,12H2,1-4H3,(H,24,27)(H2,25,26,28,30)
InChIKeyPPLZMVNMTKMEAY-UHFFFAOYSA-N
XLogP5.27
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)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

5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074427
5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17094596
5-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 54784785
5-bromo-2-(2-methylpropoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 17051111
5-bromo-2-(2-methoxyethoxy)-N-[2-methyl-3-(propanoylamino)phenyl]benzamide
CID 46760627
5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 54786230
5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051257
5-bromo-N-[2-methyl-3-(propanoylamino)phenyl]-2-propoxybenzamide
CID 46760619
5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17202795
5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051210
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051377
5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17353296

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The IUPAC name of 5-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide (CID 46760899) is 5-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide is CCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)c1C.
What is the InChIKey of 5-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The InChIKey is PPLZMVNMTKMEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3S/c1-5-20(27)24-17-7-6-8-18(14(17)4)25-22(30)26-21(28)16-11-15(23)9-10-19(16)29-12-13(2)3/h6-11,13H,5,12H2,1-4H3,(H,24,27)(H2,25,26,28,30).
What are the key properties of 5-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
5-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide has a molecular weight of 492.44 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 46760899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).