2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide

C24H19Cl2N3O4S — CID 3531681

About 2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide

2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide (PubChem CID 3531681) has the molecular formula C24H19Cl2N3O4S and a molecular weight of 516.41 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
• PubChem CID: 3531681
• Molecular Formula: C24H19Cl2N3O4S
• Molecular Weight: 516.41 g/mol
• Exact Mass: 515.05
• IUPAC Name: 2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
• SMILES: Cc1ccc2nc(-c3cc(NC(=S)NC(=O)C(C)Oc4ccc(Cl)cc4Cl)ccc3O)oc2c1
• InChI: InChI=1S/C24H19Cl2N3O4S/c1-12-3-6-18-21(9-12)33-23(28-18)16-11-15(5-7-19(16)30)27-24(34)29-22(31)13(2)32-20-8-4-14(25)10-17(20)26/h3-11,13,30H,1-2H3,(H2,27,29,31,34)
• InChIKey: ZBERVMXHAUBDDJ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 96.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.41
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide?

The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide (CID 3531681) is 2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide.

What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide?

The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide is Cc1ccc2nc(-c3cc(NC(=S)NC(=O)C(C)Oc4ccc(Cl)cc4Cl)ccc3O)oc2c1.

What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide?

The InChIKey is ZBERVMXHAUBDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O4S/c1-12-3-6-18-21(9-12)33-23(28-18)16-11-15(5-7-19(16)30)27-24(34)29-22(31)13(2)32-20-8-4-14(25)10-17(20)26/h3-11,13,30H,1-2H3,(H2,27,29,31,34).

What are the key properties of 2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide?

2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide has a molecular weight of 516.41 g/mol, XLogP of 6.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 3531681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).