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

C18H20FNO2S — CID 129038608

IUPACO-ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamothioate
SMILESCCOC(=S)Nc1cccc(F)c1COc1ccc(C)cc1C
InChIInChI=1S/C18H20FNO2S/c1-4-21-18(23)20-16-7-5-6-15(19)14(16)11-22-17-9-8-12(2)10-13(17)3/h5-10H,4,11H2,1-3H3,(H,20,23)
InChIKeyQTJTYALJIJVIFE-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.75
Rot. Bonds5

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

O-ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamothioate (PubChem CID 129038608) has the molecular formula C18H20FNO2S and a molecular weight of 333.43 g/mol. Its IUPAC name is O-ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamothioate.

Molecular Properties

Compound NameO-ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamothioate
PubChem CID129038608
Molecular FormulaC18H20FNO2S
Molecular Weight333.43 g/mol
Exact Mass333.12
IUPAC NameO-ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamothioate
SMILESCCOC(=S)Nc1cccc(F)c1COc1ccc(C)cc1C
InChIInChI=1S/C18H20FNO2S/c1-4-21-18(23)20-16-7-5-6-15(19)14(16)11-22-17-9-8-12(2)10-13(17)3/h5-10H,4,11H2,1-3H3,(H,20,23)
InChIKeyQTJTYALJIJVIFE-UHFFFAOYSA-N
XLogP4.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.75
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-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate
CID 126588100
O-methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-fluorophenyl]carbamothioate
CID 129038409
O-ethyl N-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588414
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-hydroxycarbamothioate
CID 129038985
O-(fluoromethyl) N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038580
N-[3-fluoro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]propanamide
CID 129038628
O-ethyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]carbamothioate
CID 126588415
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645816
1-[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
CID 129038787
ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-fluorophenyl]carbamate
CID 129039597
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate
CID 126587851
O-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate
CID 122646183

Frequently Asked Questions

What is the IUPAC name of O-ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamothioate?
The IUPAC name of O-ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamothioate (CID 129038608) is O-ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamothioate.
What is the SMILES notation for O-ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamothioate?
The canonical SMILES for O-ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamothioate is CCOC(=S)Nc1cccc(F)c1COc1ccc(C)cc1C.
What is the InChIKey of O-ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamothioate?
The InChIKey is QTJTYALJIJVIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2S/c1-4-21-18(23)20-16-7-5-6-15(19)14(16)11-22-17-9-8-12(2)10-13(17)3/h5-10H,4,11H2,1-3H3,(H,20,23).
What are the key properties of O-ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamothioate?
O-ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamothioate has a molecular weight of 333.43 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamothioate is sourced from PubChem (CID 129038608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).