N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide

C28H33N3O3S2 — CID 54782501

About N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide

N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide (PubChem CID 54782501) has the molecular formula C28H33N3O3S2 and a molecular weight of 523.72 g/mol. Its IUPAC name is N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide.

Molecular Properties

• Compound Name: N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
• PubChem CID: 54782501
• Molecular Formula: C28H33N3O3S2
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.20
• IUPAC Name: N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
• SMILES: Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)c3ccc(CC(C)C)cc3)cc2)c(C)c1
• InChI: InChI=1S/C28H33N3O3S2/c1-18(2)16-22-7-9-23(10-8-22)21(5)27(32)30-28(35)29-24-11-13-25(14-12-24)36(33,34)31-26-15-6-19(3)17-20(26)4/h6-15,17-18,21,31H,16H2,1-5H3,(H2,29,30,32,35)
• InChIKey: WYDQTKRZKPWDQO-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?

The IUPAC name of N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide (CID 54782501) is N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide.

What is the SMILES notation for N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?

The canonical SMILES for N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide is Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)c3ccc(CC(C)C)cc3)cc2)c(C)c1.

What is the InChIKey of N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?

The InChIKey is WYDQTKRZKPWDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S2/c1-18(2)16-22-7-9-23(10-8-22)21(5)27(32)30-28(35)29-24-11-13-25(14-12-24)36(33,34)31-26-15-6-19(3)17-20(26)4/h6-15,17-18,21,31H,16H2,1-5H3,(H2,29,30,32,35).

What are the key properties of N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?

N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide has a molecular weight of 523.72 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide is sourced from PubChem (CID 54782501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).