N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide

C22H26BrN3O6S — CID 2958311

About N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide

N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 2958311) has the molecular formula C22H26BrN3O6S and a molecular weight of 540.44 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide
• PubChem CID: 2958311
• Molecular Formula: C22H26BrN3O6S
• Molecular Weight: 540.44 g/mol
• Exact Mass: 539.07
• IUPAC Name: N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)NC(=S)NNC(=O)COc2ccc(C(C)C)cc2Br)cc(OC)c1OC
• InChI: InChI=1S/C22H26BrN3O6S/c1-12(2)13-6-7-16(15(23)8-13)32-11-19(27)25-26-22(33)24-21(28)14-9-17(29-3)20(31-5)18(10-14)30-4/h6-10,12H,11H2,1-5H3,(H,25,27)(H2,24,26,28,33)
• InChIKey: OGQSSDPHUTUZFN-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 107.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.44
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide (CID 2958311) is N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(=S)NNC(=O)COc2ccc(C(C)C)cc2Br)cc(OC)c1OC.

What is the InChIKey of N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide?

The InChIKey is OGQSSDPHUTUZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O6S/c1-12(2)13-6-7-16(15(23)8-13)32-11-19(27)25-26-22(33)24-21(28)14-9-17(29-3)20(31-5)18(10-14)30-4/h6-10,12H,11H2,1-5H3,(H,25,27)(H2,24,26,28,33).

What are the key properties of N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide?

N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 540.44 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 2958311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).