O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate

C19H23NO2S — CID 122649829

IUPACO-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate
SMILESCCc1ccc(OCc2c(C)cccc2OC(=S)NC)c(C)c1
InChIInChI=1S/C19H23NO2S/c1-5-15-9-10-17(14(3)11-15)21-12-16-13(2)7-6-8-18(16)22-19(23)20-4/h6-11H,5,12H2,1-4H3,(H,20,23)
InChIKeyIONFYAFWGFEKOS-UHFFFAOYSA-N
MW329.47 g/mol
LogP4.33
Rot. Bonds5

About O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate

O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate (PubChem CID 122649829) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate.

Molecular Properties

Compound NameO-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate
PubChem CID122649829
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC NameO-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate
SMILESCCc1ccc(OCc2c(C)cccc2OC(=S)NC)c(C)c1
InChIInChI=1S/C19H23NO2S/c1-5-15-9-10-17(14(3)11-15)21-12-16-13(2)7-6-8-18(16)22-19(23)20-4/h6-11H,5,12H2,1-4H3,(H,20,23)
InChIKeyIONFYAFWGFEKOS-UHFFFAOYSA-N
XLogP4.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.33
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

O-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate
CID 122646183
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamate
CID 122649822
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate
CID 122626551
O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl] propanethioate
CID 122626580
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate
CID 126588100
O-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646306
O-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate
CID 122649558
[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649377
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate
CID 122626526
[3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate
CID 122649818
O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646189
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]carbamothioate
CID 126587842

Frequently Asked Questions

What is the IUPAC name of O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate?
The IUPAC name of O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate (CID 122649829) is O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate.
What is the SMILES notation for O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate?
The canonical SMILES for O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate is CCc1ccc(OCc2c(C)cccc2OC(=S)NC)c(C)c1.
What is the InChIKey of O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate?
The InChIKey is IONFYAFWGFEKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-5-15-9-10-17(14(3)11-15)21-12-16-13(2)7-6-8-18(16)22-19(23)20-4/h6-11H,5,12H2,1-4H3,(H,20,23).
What are the key properties of O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate?
O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate has a molecular weight of 329.47 g/mol, XLogP of 4.33, 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-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate is sourced from PubChem (CID 122649829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).