O-methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-iodophenyl]carbamothioate

C16H15BrINO2S — CID 129038550

IUPACO-methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-iodophenyl]carbamothioate
SMILESCOC(=S)Nc1cccc(I)c1COc1ccc(C)cc1Br
InChIInChI=1S/C16H15BrINO2S/c1-10-6-7-15(12(17)8-10)21-9-11-13(18)4-3-5-14(11)19-16(22)20-2/h3-8H,9H2,1-2H3,(H,19,22)
InChIKeyPZPDVMZYSIBGCS-UHFFFAOYSA-N
MW492.18 g/mol
LogP5.28
Rot. Bonds4

About O-methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-iodophenyl]carbamothioate

O-methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-iodophenyl]carbamothioate (PubChem CID 129038550) has the molecular formula C16H15BrINO2S and a molecular weight of 492.18 g/mol. Its IUPAC name is O-methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-iodophenyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-iodophenyl]carbamothioate
PubChem CID129038550
Molecular FormulaC16H15BrINO2S
Molecular Weight492.18 g/mol
Exact Mass490.91
IUPAC NameO-methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-iodophenyl]carbamothioate
SMILESCOC(=S)Nc1cccc(I)c1COc1ccc(C)cc1Br
InChIInChI=1S/C16H15BrINO2S/c1-10-6-7-15(12(17)8-10)21-9-11-13(18)4-3-5-14(11)19-16(22)20-2/h3-8H,9H2,1-2H3,(H,19,22)
InChIKeyPZPDVMZYSIBGCS-UHFFFAOYSA-N
XLogP5.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.18
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038441
methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-chlorophenyl]carbamate
CID 129038323
O-methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-fluorophenyl]carbamothioate
CID 129038409
O-(fluoromethyl) N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038580
O-methyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]-3-ethylphenyl]carbamothioate
CID 126588679
O-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate
CID 126587747
O-methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038444
O-methyl N-[3-bromo-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]carbamothioate
CID 129049216
methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamate
CID 129038436
O-ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamothioate
CID 129038608
1-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea
CID 129038805
methyl N-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate;methyl N-[3-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate
CID 158986536

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-iodophenyl]carbamothioate?
The IUPAC name of O-methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-iodophenyl]carbamothioate (CID 129038550) is O-methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-iodophenyl]carbamothioate.
What is the SMILES notation for O-methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-iodophenyl]carbamothioate?
The canonical SMILES for O-methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-iodophenyl]carbamothioate is COC(=S)Nc1cccc(I)c1COc1ccc(C)cc1Br.
What is the InChIKey of O-methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-iodophenyl]carbamothioate?
The InChIKey is PZPDVMZYSIBGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrINO2S/c1-10-6-7-15(12(17)8-10)21-9-11-13(18)4-3-5-14(11)19-16(22)20-2/h3-8H,9H2,1-2H3,(H,19,22).
What are the key properties of O-methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-iodophenyl]carbamothioate?
O-methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-iodophenyl]carbamothioate has a molecular weight of 492.18 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-iodophenyl]carbamothioate is sourced from PubChem (CID 129038550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).