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

C18H20FNO2S — CID 126588100

IUPACO-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate
SMILESCCc1ccc(OCc2c(F)cccc2NC(=S)OC)c(C)c1
InChIInChI=1S/C18H20FNO2S/c1-4-13-8-9-17(12(2)10-13)22-11-14-15(19)6-5-7-16(14)20-18(23)21-3/h5-10H,4,11H2,1-3H3,(H,20,23)
InChIKeyWCNBFMZADSCVMK-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.62
Rot. Bonds5

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

O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate (PubChem CID 126588100) has the molecular formula C18H20FNO2S and a molecular weight of 333.43 g/mol. Its IUPAC name is O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate
PubChem CID126588100
Molecular FormulaC18H20FNO2S
Molecular Weight333.43 g/mol
Exact Mass333.12
IUPAC NameO-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate
SMILESCCc1ccc(OCc2c(F)cccc2NC(=S)OC)c(C)c1
InChIInChI=1S/C18H20FNO2S/c1-4-13-8-9-17(12(2)10-13)22-11-14-15(19)6-5-7-16(14)20-18(23)21-3/h5-10H,4,11H2,1-3H3,(H,20,23)
InChIKeyWCNBFMZADSCVMK-UHFFFAOYSA-N
XLogP4.62
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 ≤ 54.62
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

S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate
CID 126587851
O-ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamothioate
CID 129038608
O-methyl N-[2-[(2,4-diethylphenoxy)methyl]-3-ethylphenyl]carbamothioate
CID 126588081
O-methyl N-[5-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126588550
O-methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-fluorophenyl]carbamothioate
CID 129038409
O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate
CID 122649829
2-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]-N-methylacetamide
CID 126588249
fluoromethyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]carbamate
CID 126589277
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-(trifluoromethyl)phenyl]carbamothioate
CID 126589005
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]carbamothioate
CID 126587842
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]carbamothioate
CID 126515839
O-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038441

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate?
The IUPAC name of O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate (CID 126588100) is O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate.
What is the SMILES notation for O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate?
The canonical SMILES for O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate is CCc1ccc(OCc2c(F)cccc2NC(=S)OC)c(C)c1.
What is the InChIKey of O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate?
The InChIKey is WCNBFMZADSCVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2S/c1-4-13-8-9-17(12(2)10-13)22-11-14-15(19)6-5-7-16(14)20-18(23)21-3/h5-10H,4,11H2,1-3H3,(H,20,23).
What are the key properties of O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate?
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate has a molecular weight of 333.43 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate is sourced from PubChem (CID 126588100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).