O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-(trifluoromethyl)phenyl]carbamothioate

C19H20F3NO2S — CID 126589005

IUPACO-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-(trifluoromethyl)phenyl]carbamothioate
SMILESCCc1ccc(OCc2cc(C(F)(F)F)ccc2NC(=S)OC)c(C)c1
InChIInChI=1S/C19H20F3NO2S/c1-4-13-5-8-17(12(2)9-13)25-11-14-10-15(19(20,21)22)6-7-16(14)23-18(26)24-3/h5-10H,4,11H2,1-3H3,(H,23,26)
InChIKeyHMHWQFRXWANSNF-UHFFFAOYSA-N
MW383.44 g/mol
LogP5.50
Rot. Bonds5

About O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-(trifluoromethyl)phenyl]carbamothioate

O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-(trifluoromethyl)phenyl]carbamothioate (PubChem CID 126589005) has the molecular formula C19H20F3NO2S and a molecular weight of 383.44 g/mol. Its IUPAC name is O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-(trifluoromethyl)phenyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-(trifluoromethyl)phenyl]carbamothioate
PubChem CID126589005
Molecular FormulaC19H20F3NO2S
Molecular Weight383.44 g/mol
Exact Mass383.12
IUPAC NameO-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-(trifluoromethyl)phenyl]carbamothioate
SMILESCCc1ccc(OCc2cc(C(F)(F)F)ccc2NC(=S)OC)c(C)c1
InChIInChI=1S/C19H20F3NO2S/c1-4-13-5-8-17(12(2)9-13)25-11-14-10-15(19(20,21)22)6-7-16(14)23-18(26)24-3/h5-10H,4,11H2,1-3H3,(H,23,26)
InChIKeyHMHWQFRXWANSNF-UHFFFAOYSA-N
XLogP5.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.44
LogP ≤ 55.50
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-[5-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126588550
O-methyl N-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 129054230
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]carbamothioate
CID 126515839
1-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-(trifluoromethyl)phenyl]-3-methylurea
CID 126588608
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate
CID 126588100
N-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 126589418
N-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 126589423
1-[4-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-3-methylurea
CID 126515913
methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate
CID 126589168
N-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 129054357
difluoromethyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-methoxyphenyl]carbamate
CID 126589188
N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-methoxyphenyl]propanamide
CID 126588571

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-(trifluoromethyl)phenyl]carbamothioate?
The IUPAC name of O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-(trifluoromethyl)phenyl]carbamothioate (CID 126589005) is O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-(trifluoromethyl)phenyl]carbamothioate.
What is the SMILES notation for O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-(trifluoromethyl)phenyl]carbamothioate?
The canonical SMILES for O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-(trifluoromethyl)phenyl]carbamothioate is CCc1ccc(OCc2cc(C(F)(F)F)ccc2NC(=S)OC)c(C)c1.
What is the InChIKey of O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-(trifluoromethyl)phenyl]carbamothioate?
The InChIKey is HMHWQFRXWANSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO2S/c1-4-13-5-8-17(12(2)9-13)25-11-14-10-15(19(20,21)22)6-7-16(14)23-18(26)24-3/h5-10H,4,11H2,1-3H3,(H,23,26).
What are the key properties of O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-(trifluoromethyl)phenyl]carbamothioate?
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-(trifluoromethyl)phenyl]carbamothioate has a molecular weight of 383.44 g/mol, XLogP of 5.50, 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]-4-(trifluoromethyl)phenyl]carbamothioate is sourced from PubChem (CID 126589005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).