N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[4-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethenylphenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-fluorophenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]propanethioamide

C₉₂H₁₀₃BrClFIN₅O₅S₅ — CID 159615834

About N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[4-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethenylphenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-fluorophenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]propanethioamide

N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[4-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethenylphenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-fluorophenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]propanethioamide (PubChem CID 159615834) has the molecular formula C₉₂H₁₀₃BrClFIN₅O₅S₅ and a molecular weight of 1780.46 g/mol. Its IUPAC name is N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[4-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethenylphenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-fluorophenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]propanethioamide.

Molecular Properties

• Compound Name: N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[4-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethenylphenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-fluorophenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]propanethioamide
• PubChem CID: 159615834
• Molecular Formula: C₉₂H₁₀₃BrClFIN₅O₅S₅
• Molecular Weight: 1780.46 g/mol
• Exact Mass: 1777.45
• IUPAC Name: N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[4-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethenylphenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-fluorophenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]propanethioamide
• SMILES: C=Cc1ccc(NC(=S)CC)c(COc2ccc(C)cc2C)c1.CCC(=S)Nc1ccc(Br)cc1COc1ccc(C)cc1C.CCC(=S)Nc1ccc(Cl)cc1COc1ccc(C)cc1C.CCC(=S)Nc1ccc(F)cc1COc1ccc(C)cc1C.CCC(=S)Nc1ccc(I)cc1COc1ccc(C)cc1C
• InChI: InChI=1S/C20H23NOS.C18H20BrNOS.C18H20ClNOS.C18H20FNOS.C18H20INOS/c1-5-16-8-9-18(21-20(23)6-2)17(12-16)13-22-19-10-7-14(3)11-15(19)4;4*1-4-18(22)20-16-7-6-15(19)10-14(16)11-21-17-8-5-12(2)9-13(17)3/h5,7-12H,1,6,13H2,2-4H3,(H,21,23);4*5-10H,4,11H2,1-3H3,(H,20,22)
• InChIKey: MNGSJAMBYIKYOM-UHFFFAOYSA-N
• XLogP: 27.96
• TPSA: 106.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1780.46
LogP ≤ 5	27.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[4-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethenylphenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-fluorophenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]propanethioamide?

The IUPAC name of N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[4-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethenylphenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-fluorophenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]propanethioamide (CID 159615834) is N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[4-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethenylphenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-fluorophenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]propanethioamide.

What is the SMILES notation for N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[4-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethenylphenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-fluorophenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]propanethioamide?

The canonical SMILES for N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[4-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethenylphenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-fluorophenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]propanethioamide is C=Cc1ccc(NC(=S)CC)c(COc2ccc(C)cc2C)c1.CCC(=S)Nc1ccc(Br)cc1COc1ccc(C)cc1C.CCC(=S)Nc1ccc(Cl)cc1COc1ccc(C)cc1C.CCC(=S)Nc1ccc(F)cc1COc1ccc(C)cc1C.CCC(=S)Nc1ccc(I)cc1COc1ccc(C)cc1C.

What is the InChIKey of N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[4-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethenylphenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-fluorophenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]propanethioamide?

The InChIKey is MNGSJAMBYIKYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NOS.C18H20BrNOS.C18H20ClNOS.C18H20FNOS.C18H20INOS/c1-5-16-8-9-18(21-20(23)6-2)17(12-16)13-22-19-10-7-14(3)11-15(19)4;4*1-4-18(22)20-16-7-6-15(19)10-14(16)11-21-17-8-5-12(2)9-13(17)3/h5,7-12H,1,6,13H2,2-4H3,(H,21,23);4*5-10H,4,11H2,1-3H3,(H,20,22).

What are the key properties of N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[4-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethenylphenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-fluorophenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]propanethioamide?

N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[4-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethenylphenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-fluorophenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]propanethioamide has a molecular weight of 1780.46 g/mol, XLogP of 27.96, 26 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[4-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethenylphenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-fluorophenyl]propanethioamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]propanethioamide is sourced from PubChem (CID 159615834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159615834 — identifiers, structure, computed properties (public domain)

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