2-(4-bromo-3-methylphenoxy)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]acetamide

C20H19BrN4O5S2 — CID 3383244

About 2-(4-bromo-3-methylphenoxy)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]acetamide

2-(4-bromo-3-methylphenoxy)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]acetamide (PubChem CID 3383244) has the molecular formula C20H19BrN4O5S2 and a molecular weight of 539.43 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromo-3-methylphenoxy)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
• PubChem CID: 3383244
• Molecular Formula: C20H19BrN4O5S2
• Molecular Weight: 539.43 g/mol
• Exact Mass: 538.00
• IUPAC Name: 2-(4-bromo-3-methylphenoxy)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
• SMILES: Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)c(C)c3)cc2)no1
• InChI: InChI=1S/C20H19BrN4O5S2/c1-12-9-15(5-8-17(12)21)29-11-19(26)23-20(31)22-14-3-6-16(7-4-14)32(27,28)25-18-10-13(2)30-24-18/h3-10H,11H2,1-2H3,(H,24,25)(H2,22,23,26,31)
• InChIKey: ZIIDVPNFZTULGC-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 122.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.43
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]acetamide?

The IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]acetamide (CID 3383244) is 2-(4-bromo-3-methylphenoxy)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]acetamide.

What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]acetamide?

The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]acetamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)c(C)c3)cc2)no1.

What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]acetamide?

The InChIKey is ZIIDVPNFZTULGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O5S2/c1-12-9-15(5-8-17(12)21)29-11-19(26)23-20(31)22-14-3-6-16(7-4-14)32(27,28)25-18-10-13(2)30-24-18/h3-10H,11H2,1-2H3,(H,24,25)(H2,22,23,26,31).

What are the key properties of 2-(4-bromo-3-methylphenoxy)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]acetamide?

2-(4-bromo-3-methylphenoxy)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]acetamide has a molecular weight of 539.43 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-3-methylphenoxy)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 3383244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).