O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-hydroxycarbamothioate

C17H18FNO3S — CID 129038985

IUPACO-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-hydroxycarbamothioate
SMILESCOC(=S)N(O)c1cccc(F)c1COc1ccc(C)cc1C
InChIInChI=1S/C17H18FNO3S/c1-11-7-8-16(12(2)9-11)22-10-13-14(18)5-4-6-15(13)19(20)17(23)21-3/h4-9,20H,10H2,1-3H3
InChIKeyOXEDWZXNIINDPT-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.15
Rot. Bonds4

About O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-hydroxycarbamothioate

O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-hydroxycarbamothioate (PubChem CID 129038985) has the molecular formula C17H18FNO3S and a molecular weight of 335.40 g/mol. Its IUPAC name is O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-hydroxycarbamothioate.

Molecular Properties

Compound NameO-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-hydroxycarbamothioate
PubChem CID129038985
Molecular FormulaC17H18FNO3S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC NameO-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-hydroxycarbamothioate
SMILESCOC(=S)N(O)c1cccc(F)c1COc1ccc(C)cc1C
InChIInChI=1S/C17H18FNO3S/c1-11-7-8-16(12(2)9-11)22-10-13-14(18)5-4-6-15(13)19(20)17(23)21-3/h4-9,20H,10H2,1-3H3
InChIKeyOXEDWZXNIINDPT-UHFFFAOYSA-N
XLogP4.15
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.15
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'}

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Related Compounds

O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 129038738
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate
CID 129039560
O-methyl N-[5-(difluoromethyl)-2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 129039648
O-ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamothioate
CID 129038608
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate
CID 129038801
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate
CID 126515909
4-[[2-[amino(methyl)amino]-6-fluorophenyl]methoxy]-3-methylphenol
CID 129110158
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
2-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-methyl-2-oxoacetamide
CID 129039162
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 126588495
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645816
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
CID 122646159

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-hydroxycarbamothioate?
The IUPAC name of O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-hydroxycarbamothioate (CID 129038985) is O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-hydroxycarbamothioate.
What is the SMILES notation for O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-hydroxycarbamothioate?
The canonical SMILES for O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-hydroxycarbamothioate is COC(=S)N(O)c1cccc(F)c1COc1ccc(C)cc1C.
What is the InChIKey of O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-hydroxycarbamothioate?
The InChIKey is OXEDWZXNIINDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3S/c1-11-7-8-16(12(2)9-11)22-10-13-14(18)5-4-6-15(13)19(20)17(23)21-3/h4-9,20H,10H2,1-3H3.
What are the key properties of O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-hydroxycarbamothioate?
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-hydroxycarbamothioate has a molecular weight of 335.40 g/mol, XLogP of 4.15, 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]-3-fluorophenyl]-N-hydroxycarbamothioate is sourced from PubChem (CID 129038985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).