N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide

C25H32BrN3O4S — CID 4982157

About N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide

N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide (PubChem CID 4982157) has the molecular formula C25H32BrN3O4S and a molecular weight of 550.52 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide.

Molecular Properties

• Compound Name: N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
• PubChem CID: 4982157
• Molecular Formula: C25H32BrN3O4S
• Molecular Weight: 550.52 g/mol
• Exact Mass: 549.13
• IUPAC Name: N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
• SMILES: CC(C)CCOc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(C(C)(C)C)cc2Br)c1
• InChI: InChI=1S/C25H32BrN3O4S/c1-16(2)11-12-32-19-8-6-7-17(13-19)23(31)27-24(34)29-28-22(30)15-33-21-10-9-18(14-20(21)26)25(3,4)5/h6-10,13-14,16H,11-12,15H2,1-5H3,(H,28,30)(H2,27,29,31,34)
• InChIKey: SADZHQBJKZZYDA-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.52
LogP ≤ 5	4.89
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 N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide?

The IUPAC name of N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide (CID 4982157) is N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide.

What is the SMILES notation for N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide?

The canonical SMILES for N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide is CC(C)CCOc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(C(C)(C)C)cc2Br)c1.

What is the InChIKey of N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide?

The InChIKey is SADZHQBJKZZYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O4S/c1-16(2)11-12-32-19-8-6-7-17(13-19)23(31)27-24(34)29-28-22(30)15-33-21-10-9-18(14-20(21)26)25(3,4)5/h6-10,13-14,16H,11-12,15H2,1-5H3,(H,28,30)(H2,27,29,31,34).

What are the key properties of N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide?

N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide has a molecular weight of 550.52 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide is sourced from PubChem (CID 4982157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).