5-bromo-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide

C21H23BrClN3O4S — CID 17052094

About 5-bromo-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide

5-bromo-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 17052094) has the molecular formula C21H23BrClN3O4S and a molecular weight of 528.86 g/mol. Its IUPAC name is 5-bromo-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
• PubChem CID: 17052094
• Molecular Formula: C21H23BrClN3O4S
• Molecular Weight: 528.86 g/mol
• Exact Mass: 527.03
• IUPAC Name: 5-bromo-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
• SMILES: Cc1cc(OCC(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)cc(C)c1Cl
• InChI: InChI=1S/C21H23BrClN3O4S/c1-11(2)30-17-6-5-14(22)9-16(17)20(28)24-21(31)26-25-18(27)10-29-15-7-12(3)19(23)13(4)8-15/h5-9,11H,10H2,1-4H3,(H,25,27)(H2,24,26,28,31)
• InChIKey: HZLKQAJYHKEIAN-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.86
LogP ≤ 5	4.22
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 5-bromo-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide?

The IUPAC name of 5-bromo-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide (CID 17052094) is 5-bromo-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide.

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

The canonical SMILES for 5-bromo-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide is Cc1cc(OCC(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)cc(C)c1Cl.

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

The InChIKey is HZLKQAJYHKEIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O4S/c1-11(2)30-17-6-5-14(22)9-16(17)20(28)24-21(31)26-25-18(27)10-29-15-7-12(3)19(23)13(4)8-15/h5-9,11H,10H2,1-4H3,(H,25,27)(H2,24,26,28,31).

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

5-bromo-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 528.86 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17052094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).