O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate

C17H19NO3S — CID 129038738

IUPACO-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
SMILESCOC(=S)N(O)c1ccccc1COc1ccc(C)cc1C
InChIInChI=1S/C17H19NO3S/c1-12-8-9-16(13(2)10-12)21-11-14-6-4-5-7-15(14)18(19)17(22)20-3/h4-10,19H,11H2,1-3H3
InChIKeyUWUWNRSSARUZKD-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.01
Rot. Bonds4

About O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate

O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate (PubChem CID 129038738) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate.

Molecular Properties

Compound NameO-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
PubChem CID129038738
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC NameO-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
SMILESCOC(=S)N(O)c1ccccc1COc1ccc(C)cc1C
InChIInChI=1S/C17H19NO3S/c1-12-8-9-16(13(2)10-12)21-11-14-6-4-5-7-15(14)18(19)17(22)20-3/h4-10,19H,11H2,1-3H3
InChIKeyUWUWNRSSARUZKD-UHFFFAOYSA-N
XLogP4.01
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate
CID 129039560
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 126588495
O-methyl N-[5-(difluoromethyl)-2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 129039648
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate
CID 126515909
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-hydroxycarbamothioate
CID 129038985
O-methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 126515977
O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646189
O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] propanethioate
CID 122646248
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-propan-2-ylphenyl]-N-hydroxycarbamothioate
CID 126587421
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate
CID 129038801
2-[(2,4-dimethylphenoxy)methyl]benzenethiol
CID 54329729
methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 126588191

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate?
The IUPAC name of O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate (CID 129038738) is O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate.
What is the SMILES notation for O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate?
The canonical SMILES for O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate is COC(=S)N(O)c1ccccc1COc1ccc(C)cc1C.
What is the InChIKey of O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate?
The InChIKey is UWUWNRSSARUZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-12-8-9-16(13(2)10-12)21-11-14-6-4-5-7-15(14)18(19)17(22)20-3/h4-10,19H,11H2,1-3H3.
What are the key properties of O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate?
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate has a molecular weight of 317.41 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate is sourced from PubChem (CID 129038738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).