2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide

C21H23BrClN3O4S — CID 5181717

About 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide

2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide (PubChem CID 5181717) has the molecular formula C21H23BrClN3O4S and a molecular weight of 528.86 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
• PubChem CID: 5181717
• Molecular Formula: C21H23BrClN3O4S
• Molecular Weight: 528.86 g/mol
• Exact Mass: 527.03
• IUPAC Name: 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
• SMILES: Cc1cc(OCC(=O)NC(=S)NNC(=O)COc2ccccc2Cl)c(C(C)C)cc1Br
• InChI: InChI=1S/C21H23BrClN3O4S/c1-12(2)14-9-15(22)13(3)8-18(14)30-10-19(27)24-21(31)26-25-20(28)11-29-17-7-5-4-6-16(17)23/h4-9,12H,10-11H2,1-3H3,(H,25,28)(H2,24,26,27,31)
• InChIKey: PRXFOXXKEVLJPD-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.86
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide?

The IUPAC name of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide (CID 5181717) is 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide.

What is the SMILES notation for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide?

The canonical SMILES for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide is Cc1cc(OCC(=O)NC(=S)NNC(=O)COc2ccccc2Cl)c(C(C)C)cc1Br.

What is the InChIKey of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide?

The InChIKey is PRXFOXXKEVLJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O4S/c1-12(2)14-9-15(22)13(3)8-18(14)30-10-19(27)24-21(31)26-25-20(28)11-29-17-7-5-4-6-16(17)23/h4-9,12H,10-11H2,1-3H3,(H,25,28)(H2,24,26,27,31).

What are the key properties of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide?

2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide has a molecular weight of 528.86 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide is sourced from PubChem (CID 5181717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).