S-methyl N-[3-bromo-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-chloro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-methylphenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-fluoro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate

C103H106BrClF7IN6O12S6 — CID 157491314

About S-methyl N-[3-bromo-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-chloro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-methylphenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-fluoro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate

S-methyl N-[3-bromo-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-chloro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-methylphenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-fluoro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate (PubChem CID 157491314) has the molecular formula C103H106BrClF7IN6O12S6 and a molecular weight of 2187.66 g/mol. Its IUPAC name is S-methyl N-[3-bromo-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-chloro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-methylphenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-fluoro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate.

Molecular Properties

• Compound Name: S-methyl N-[3-bromo-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-chloro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-methylphenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-fluoro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate
• PubChem CID: 157491314
• Molecular Formula: C103H106BrClF7IN6O12S6
• Molecular Weight: 2187.66 g/mol
• Exact Mass: 2184.40
• IUPAC Name: S-methyl N-[3-bromo-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-chloro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-methylphenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-fluoro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate
• SMILES: CSC(=O)Nc1cccc(Br)c1COc1cc(C)c(C)cc1F.CSC(=O)Nc1cccc(C)c1COc1cc(C)c(C)cc1F.CSC(=O)Nc1cccc(Cl)c1COc1cc(C)c(C)cc1F.CSC(=O)Nc1cccc(F)c1COc1cc(C)c(C)cc1F.CSC(=O)Nc1cccc(I)c1COc1cc(C)c(C)cc1F.CSC(=O)Nc1ccccc1COc1cc(C)c(C)cc1F
• InChI: InChI=1S/C18H20FNO2S.C17H17BrFNO2S.C17H17ClFNO2S.C17H17F2NO2S.C17H17FINO2S.C17H18FNO2S/c1-11-6-5-7-16(20-18(21)23-4)14(11)10-22-17-9-13(3)12(2)8-15(17)19;3*1-10-7-14(19)16(8-11(10)2)22-9-12-13(18)5-4-6-15(12)20-17(21)23-3;1-10-7-13(18)16(8-11(10)2)22-9-12-14(19)5-4-6-15(12)20-17(21)23-3;1-11-8-14(18)16(9-12(11)2)21-10-13-6-4-5-7-15(13)19-17(20)22-3/h5-9H,10H2,1-4H3,(H,20,21);4*4-8H,9H2,1-3H3,(H,20,21);4-9H,10H2,1-3H3,(H,19,20)
• InChIKey: BXHRNCRUJXRLNH-UHFFFAOYSA-N
• XLogP: 31.97
• TPSA: 229.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2187.66
LogP ≤ 5	31.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[3-bromo-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-chloro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-methylphenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-fluoro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate?

The IUPAC name of S-methyl N-[3-bromo-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-chloro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-methylphenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-fluoro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate (CID 157491314) is S-methyl N-[3-bromo-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-chloro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-methylphenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-fluoro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate.

What is the SMILES notation for S-methyl N-[3-bromo-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-chloro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-methylphenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-fluoro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate?

The canonical SMILES for S-methyl N-[3-bromo-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-chloro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-methylphenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-fluoro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate is CSC(=O)Nc1cccc(Br)c1COc1cc(C)c(C)cc1F.CSC(=O)Nc1cccc(C)c1COc1cc(C)c(C)cc1F.CSC(=O)Nc1cccc(Cl)c1COc1cc(C)c(C)cc1F.CSC(=O)Nc1cccc(F)c1COc1cc(C)c(C)cc1F.CSC(=O)Nc1cccc(I)c1COc1cc(C)c(C)cc1F.CSC(=O)Nc1ccccc1COc1cc(C)c(C)cc1F.

What is the InChIKey of S-methyl N-[3-bromo-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-chloro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-methylphenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-fluoro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate?

The InChIKey is BXHRNCRUJXRLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2S.C17H17BrFNO2S.C17H17ClFNO2S.C17H17F2NO2S.C17H17FINO2S.C17H18FNO2S/c1-11-6-5-7-16(20-18(21)23-4)14(11)10-22-17-9-13(3)12(2)8-15(17)19;3*1-10-7-14(19)16(8-11(10)2)22-9-12-13(18)5-4-6-15(12)20-17(21)23-3;1-10-7-13(18)16(8-11(10)2)22-9-12-14(19)5-4-6-15(12)20-17(21)23-3;1-11-8-14(18)16(9-12(11)2)21-10-13-6-4-5-7-15(13)19-17(20)22-3/h5-9H,10H2,1-4H3,(H,20,21);4*4-8H,9H2,1-3H3,(H,20,21);4-9H,10H2,1-3H3,(H,19,20).

What are the key properties of S-methyl N-[3-bromo-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-chloro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-methylphenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-fluoro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate?

S-methyl N-[3-bromo-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-chloro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-methylphenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-fluoro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate has a molecular weight of 2187.66 g/mol, XLogP of 31.97, 24 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for S-methyl N-[3-bromo-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-chloro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-methylphenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-fluoro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate is sourced from PubChem (CID 157491314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).