O-methyl N-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-hydroxy-N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate

C109H124BrClFIN6O18S6 — CID 159660316

About O-methyl N-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-hydroxy-N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate

O-methyl N-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-hydroxy-N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate (PubChem CID 159660316) has the molecular formula C109H124BrClFIN6O18S6 and a molecular weight of 2259.88 g/mol. Its IUPAC name is O-methyl N-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-hydroxy-N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate.

Molecular Properties

• Compound Name: O-methyl N-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-hydroxy-N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
• PubChem CID: 159660316
• Molecular Formula: C109H124BrClFIN6O18S6
• Molecular Weight: 2259.88 g/mol
• Exact Mass: 2256.52
• IUPAC Name: O-methyl N-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-hydroxy-N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
• SMILES: COC(=S)N(O)c1cccc(Br)c1COc1cc(C)c(C)cc1C.COC(=S)N(O)c1cccc(C)c1COc1cc(C)c(C)cc1C.COC(=S)N(O)c1cccc(Cl)c1COc1cc(C)c(C)cc1C.COC(=S)N(O)c1cccc(F)c1COc1cc(C)c(C)cc1C.COC(=S)N(O)c1cccc(I)c1COc1cc(C)c(C)cc1C.COC(=S)N(O)c1ccccc1COc1cc(C)c(C)cc1C
• InChI: InChI=1S/C19H23NO3S.C18H20BrNO3S.C18H20ClNO3S.C18H20FNO3S.C18H20INO3S.C18H21NO3S/c1-12-7-6-8-17(20(21)19(24)22-5)16(12)11-23-18-10-14(3)13(2)9-15(18)4;4*1-11-8-13(3)17(9-12(11)2)23-10-14-15(19)6-5-7-16(14)20(21)18(24)22-4;1-12-9-14(3)17(10-13(12)2)22-11-15-7-5-6-8-16(15)19(20)18(23)21-4/h6-10,21H,11H2,1-5H3;4*5-9,21H,10H2,1-4H3;5-10,20H,11H2,1-4H3
• InChIKey: MSSGOIVQRYTBCC-UHFFFAOYSA-N
• XLogP: 28.37
• TPSA: 251.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2259.88
LogP ≤ 5	28.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 O-methyl N-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-hydroxy-N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate?

The IUPAC name of O-methyl N-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-hydroxy-N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate (CID 159660316) is O-methyl N-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-hydroxy-N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate.

What is the SMILES notation for O-methyl N-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-hydroxy-N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate?

The canonical SMILES for O-methyl N-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-hydroxy-N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate is COC(=S)N(O)c1cccc(Br)c1COc1cc(C)c(C)cc1C.COC(=S)N(O)c1cccc(C)c1COc1cc(C)c(C)cc1C.COC(=S)N(O)c1cccc(Cl)c1COc1cc(C)c(C)cc1C.COC(=S)N(O)c1cccc(F)c1COc1cc(C)c(C)cc1C.COC(=S)N(O)c1cccc(I)c1COc1cc(C)c(C)cc1C.COC(=S)N(O)c1ccccc1COc1cc(C)c(C)cc1C.

What is the InChIKey of O-methyl N-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-hydroxy-N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate?

The InChIKey is MSSGOIVQRYTBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S.C18H20BrNO3S.C18H20ClNO3S.C18H20FNO3S.C18H20INO3S.C18H21NO3S/c1-12-7-6-8-17(20(21)19(24)22-5)16(12)11-23-18-10-14(3)13(2)9-15(18)4;4*1-11-8-13(3)17(9-12(11)2)23-10-14-15(19)6-5-7-16(14)20(21)18(24)22-4;1-12-9-14(3)17(10-13(12)2)22-11-15-7-5-6-8-16(15)19(20)18(23)21-4/h6-10,21H,11H2,1-5H3;4*5-9,21H,10H2,1-4H3;5-10,20H,11H2,1-4H3.

What are the key properties of O-methyl N-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-hydroxy-N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate?

O-methyl N-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-hydroxy-N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate has a molecular weight of 2259.88 g/mol, XLogP of 28.37, 24 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for O-methyl N-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;O-methyl N-hydroxy-N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;O-methyl N-hydroxy-N-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate is sourced from PubChem (CID 159660316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).