O-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate

C18H20INO2S — CID 129038441

IUPACO-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
SMILESCOC(=S)Nc1cccc(I)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C18H20INO2S/c1-11-8-13(3)17(9-12(11)2)22-10-14-15(19)6-5-7-16(14)20-18(23)21-4/h5-9H,10H2,1-4H3,(H,20,23)
InChIKeyLWMZOCLGOAZLEO-UHFFFAOYSA-N
MW441.33 g/mol
LogP5.14
Rot. Bonds4

About O-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate

O-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate (PubChem CID 129038441) has the molecular formula C18H20INO2S and a molecular weight of 441.33 g/mol. Its IUPAC name is O-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
PubChem CID129038441
Molecular FormulaC18H20INO2S
Molecular Weight441.33 g/mol
Exact Mass441.03
IUPAC NameO-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
SMILESCOC(=S)Nc1cccc(I)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C18H20INO2S/c1-11-8-13(3)17(9-12(11)2)22-10-14-15(19)6-5-7-16(14)20-18(23)21-4/h5-9H,10H2,1-4H3,(H,20,23)
InChIKeyLWMZOCLGOAZLEO-UHFFFAOYSA-N
XLogP5.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.33
LogP ≤ 55.14
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-(fluoromethyl) N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038580
methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamate
CID 129038436
O-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038535
O-methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-iodophenyl]carbamothioate
CID 129038550
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
S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate
CID 126588855
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate
CID 126588100
O-methyl N-[3-bromo-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]carbamothioate
CID 129049216
O-ethyl N-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588414
O-methyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]-3-ethylphenyl]carbamothioate
CID 126588679
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione
CID 122649664

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate?
The IUPAC name of O-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate (CID 129038441) is O-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate.
What is the SMILES notation for O-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate?
The canonical SMILES for O-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate is COC(=S)Nc1cccc(I)c1COc1cc(C)c(C)cc1C.
What is the InChIKey of O-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate?
The InChIKey is LWMZOCLGOAZLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20INO2S/c1-11-8-13(3)17(9-12(11)2)22-10-14-15(19)6-5-7-16(14)20-18(23)21-4/h5-9H,10H2,1-4H3,(H,20,23).
What are the key properties of O-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate?
O-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate has a molecular weight of 441.33 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate is sourced from PubChem (CID 129038441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).