O-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate

C19H22FNO2S — CID 122649558

IUPACO-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate
SMILESCCc1cc(C)c(OCc2c(F)cccc2OC(=S)NC)cc1C
InChIInChI=1S/C19H22FNO2S/c1-5-14-9-13(3)18(10-12(14)2)22-11-15-16(20)7-6-8-17(15)23-19(24)21-4/h6-10H,5,11H2,1-4H3,(H,21,24)
InChIKeyZOPNSQRZUWFKRW-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.47
Rot. Bonds5

About O-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate

O-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate (PubChem CID 122649558) has the molecular formula C19H22FNO2S and a molecular weight of 347.46 g/mol. Its IUPAC name is O-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate.

Molecular Properties

Compound NameO-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate
PubChem CID122649558
Molecular FormulaC19H22FNO2S
Molecular Weight347.46 g/mol
Exact Mass347.14
IUPAC NameO-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate
SMILESCCc1cc(C)c(OCc2c(F)cccc2OC(=S)NC)cc1C
InChIInChI=1S/C19H22FNO2S/c1-5-14-9-13(3)18(10-12(14)2)22-11-15-16(20)7-6-8-17(15)23-19(24)21-4/h6-10H,5,11H2,1-4H3,(H,21,24)
InChIKeyZOPNSQRZUWFKRW-UHFFFAOYSA-N
XLogP4.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamate
CID 122626883
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
CID 122649133
[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamate
CID 122646293
[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione
CID 122646268
O-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646306
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione
CID 122649664
[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122649068
[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate
CID 122649555
methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-2-oxoacetate
CID 126588290
O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate
CID 122649829
3-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanethioamide
CID 122626856
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649429

Frequently Asked Questions

What is the IUPAC name of O-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate?
The IUPAC name of O-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate (CID 122649558) is O-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate.
What is the SMILES notation for O-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate?
The canonical SMILES for O-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate is CCc1cc(C)c(OCc2c(F)cccc2OC(=S)NC)cc1C.
What is the InChIKey of O-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate?
The InChIKey is ZOPNSQRZUWFKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO2S/c1-5-14-9-13(3)18(10-12(14)2)22-11-15-16(20)7-6-8-17(15)23-19(24)21-4/h6-10H,5,11H2,1-4H3,(H,21,24).
What are the key properties of O-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate?
O-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate has a molecular weight of 347.46 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate is sourced from PubChem (CID 122649558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).