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

C18H20FNO2S — CID 126587851

IUPACS-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate
SMILESCCc1ccc(OCc2c(F)cccc2NC(=O)SC)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(21)23-3/h5-10H,4,11H2,1-3H3,(H,20,21)
InChIKeyAYKMGYNGDQFNDS-UHFFFAOYSA-N
MW333.43 g/mol
LogP5.17
Rot. Bonds5

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

S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate (PubChem CID 126587851) has the molecular formula C18H20FNO2S and a molecular weight of 333.43 g/mol. Its IUPAC name is S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate
PubChem CID126587851
Molecular FormulaC18H20FNO2S
Molecular Weight333.43 g/mol
Exact Mass333.12
IUPAC NameS-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate
SMILESCCc1ccc(OCc2c(F)cccc2NC(=O)SC)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(21)23-3/h5-10H,4,11H2,1-3H3,(H,20,21)
InChIKeyAYKMGYNGDQFNDS-UHFFFAOYSA-N
XLogP5.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.43
LogP ≤ 55.17
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-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]carbamothioate
CID 126587842
S-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126587843
S-methyl N-[3-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126587855
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate
CID 126588100
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
S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate
CID 126588855
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]carbamothioate
CID 126587970
S-methyl N-[3-chloro-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]carbamothioate
CID 129054223
3-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]-N-methylpropanamide
CID 122626549
S-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588861
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate
CID 122626551

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate?
The IUPAC name of S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate (CID 126587851) is S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate.
What is the SMILES notation for S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate?
The canonical SMILES for S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate is CCc1ccc(OCc2c(F)cccc2NC(=O)SC)c(C)c1.
What is the InChIKey of S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate?
The InChIKey is AYKMGYNGDQFNDS-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(21)23-3/h5-10H,4,11H2,1-3H3,(H,20,21).
What are the key properties of S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate?
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate has a molecular weight of 333.43 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate is sourced from PubChem (CID 126587851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).