O-ethyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]carbamothioate

C21H24F3NO2S — CID 126588415

IUPACO-ethyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]carbamothioate
SMILESCCOC(=S)Nc1cccc(C(F)(F)F)c1COc1cc(C)c(CC)cc1C
InChIInChI=1S/C21H24F3NO2S/c1-5-15-10-14(4)19(11-13(15)3)27-12-16-17(21(22,23)24)8-7-9-18(16)25-20(28)26-6-2/h7-11H,5-6,12H2,1-4H3,(H,25,28)
InChIKeyYPKLVKHNPDHKKM-UHFFFAOYSA-N
MW411.49 g/mol
LogP6.20
Rot. Bonds6

About O-ethyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]carbamothioate

O-ethyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]carbamothioate (PubChem CID 126588415) has the molecular formula C21H24F3NO2S and a molecular weight of 411.49 g/mol. Its IUPAC name is O-ethyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]carbamothioate.

Molecular Properties

Compound NameO-ethyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]carbamothioate
PubChem CID126588415
Molecular FormulaC21H24F3NO2S
Molecular Weight411.49 g/mol
Exact Mass411.15
IUPAC NameO-ethyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]carbamothioate
SMILESCCOC(=S)Nc1cccc(C(F)(F)F)c1COc1cc(C)c(CC)cc1C
InChIInChI=1S/C21H24F3NO2S/c1-5-15-10-14(4)19(11-13(15)3)27-12-16-17(21(22,23)24)8-7-9-18(16)25-20(28)26-6-2/h7-11H,5-6,12H2,1-4H3,(H,25,28)
InChIKeyYPKLVKHNPDHKKM-UHFFFAOYSA-N
XLogP6.20
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.49
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-ethyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]carbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-ethyl N-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588414
O-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate
CID 126587747
O-methyl N-[3-bromo-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]carbamothioate
CID 129049216
N-[3-(difluoromethyl)-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide
CID 126588986
O-ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamothioate
CID 129038608
O-methyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]-3-ethylphenyl]carbamothioate
CID 126588679
fluoromethyl N-[3-chloro-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamate
CID 126588118
O-methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038444
O-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038535
O-(fluoromethyl) N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038580
S-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588861
[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649810

Frequently Asked Questions

What is the IUPAC name of O-ethyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]carbamothioate?
The IUPAC name of O-ethyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]carbamothioate (CID 126588415) is O-ethyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]carbamothioate.
What is the SMILES notation for O-ethyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]carbamothioate?
The canonical SMILES for O-ethyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]carbamothioate is CCOC(=S)Nc1cccc(C(F)(F)F)c1COc1cc(C)c(CC)cc1C.
What is the InChIKey of O-ethyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]carbamothioate?
The InChIKey is YPKLVKHNPDHKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO2S/c1-5-15-10-14(4)19(11-13(15)3)27-12-16-17(21(22,23)24)8-7-9-18(16)25-20(28)26-6-2/h7-11H,5-6,12H2,1-4H3,(H,25,28).
What are the key properties of O-ethyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]carbamothioate?
O-ethyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]carbamothioate has a molecular weight of 411.49 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]carbamothioate is sourced from PubChem (CID 126588415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).