S-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate

C19H20F3NO2S — CID 122649109

IUPACS-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate
SMILESCCc1ccc(OCc2c(SC(=O)NC)cccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C19H20F3NO2S/c1-4-13-8-9-16(12(2)10-13)25-11-14-15(19(20,21)22)6-5-7-17(14)26-18(24)23-3/h5-10H,4,11H2,1-3H3,(H,23,24)
InChIKeyBTIPNXJMVCBMBL-UHFFFAOYSA-N
MW383.44 g/mol
LogP5.59
Rot. Bonds5

About S-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate

S-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate (PubChem CID 122649109) has the molecular formula C19H20F3NO2S and a molecular weight of 383.44 g/mol. Its IUPAC name is S-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate.

Molecular Properties

Compound NameS-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate
PubChem CID122649109
Molecular FormulaC19H20F3NO2S
Molecular Weight383.44 g/mol
Exact Mass383.12
IUPAC NameS-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate
SMILESCCc1ccc(OCc2c(SC(=O)NC)cccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C19H20F3NO2S/c1-4-13-8-9-16(12(2)10-13)25-11-14-15(19(20,21)22)6-5-7-17(14)26-18(24)23-3/h5-10H,4,11H2,1-3H3,(H,23,24)
InChIKeyBTIPNXJMVCBMBL-UHFFFAOYSA-N
XLogP5.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.44
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122626847
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649443
1-ethyl-1-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-3-methylurea
CID 126588953
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] acetate
CID 122650109
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methyliminocarbamate
CID 122626732
1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]-1-hydroxy-3-methylurea
CID 126587969
methyl [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]sulfanylformate
CID 122650086
S-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate
CID 122650100
S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] N-methylcarbamothioate
CID 122646196
S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] N-methylcarbamothioate
CID 122626861
2-[2-[(4-ethyl-2-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl]-N-methylacetamide
CID 126589009
2-[2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-(trifluoromethyl)phenyl]-N-methylacetamide
CID 126588257

Frequently Asked Questions

What is the IUPAC name of S-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate?
The IUPAC name of S-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate (CID 122649109) is S-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate.
What is the SMILES notation for S-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate?
The canonical SMILES for S-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate is CCc1ccc(OCc2c(SC(=O)NC)cccc2C(F)(F)F)c(C)c1.
What is the InChIKey of S-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate?
The InChIKey is BTIPNXJMVCBMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO2S/c1-4-13-8-9-16(12(2)10-13)25-11-14-15(19(20,21)22)6-5-7-17(14)26-18(24)23-3/h5-10H,4,11H2,1-3H3,(H,23,24).
What are the key properties of S-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate?
S-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate has a molecular weight of 383.44 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate is sourced from PubChem (CID 122649109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).