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

C20H25NO2S — CID 122626847

IUPACS-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate
SMILESCCc1ccc(OCc2c(CC)cccc2SC(=O)NC)c(C)c1
InChIInChI=1S/C20H25NO2S/c1-5-15-10-11-18(14(3)12-15)23-13-17-16(6-2)8-7-9-19(17)24-20(22)21-4/h7-12H,5-6,13H2,1-4H3,(H,21,22)
InChIKeyREZAPAOLSBVKCI-UHFFFAOYSA-N
MW343.49 g/mol
LogP5.13
Rot. Bonds6

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

S-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate (PubChem CID 122626847) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is S-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate.

Molecular Properties

Compound NameS-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate
PubChem CID122626847
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC NameS-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate
SMILESCCc1ccc(OCc2c(CC)cccc2SC(=O)NC)c(C)c1
InChIInChI=1S/C20H25NO2S/c1-5-15-10-11-18(14(3)12-15)23-13-17-16(6-2)8-7-9-19(17)24-20(22)21-4/h7-12H,5-6,13H2,1-4H3,(H,21,22)
InChIKeyREZAPAOLSBVKCI-UHFFFAOYSA-N
XLogP5.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.49
LogP ≤ 55.13
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-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate
CID 122649109
S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] N-methylcarbamothioate
CID 122626861
methyl [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]sulfanylformate
CID 122650086
S-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126587843
S-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122649578
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
2-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]-N-methylacetamide
CID 126588249
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamate
CID 122649822
S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646314
3-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]-N-methylpropanamide
CID 122626549
S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate
CID 122649579

Frequently Asked Questions

What is the IUPAC name of S-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate?
The IUPAC name of S-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate (CID 122626847) is S-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate.
What is the SMILES notation for S-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate?
The canonical SMILES for S-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate is CCc1ccc(OCc2c(CC)cccc2SC(=O)NC)c(C)c1.
What is the InChIKey of S-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate?
The InChIKey is REZAPAOLSBVKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-5-15-10-11-18(14(3)12-15)23-13-17-16(6-2)8-7-9-19(17)24-20(22)21-4/h7-12H,5-6,13H2,1-4H3,(H,21,22).
What are the key properties of S-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate?
S-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate has a molecular weight of 343.49 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate is sourced from PubChem (CID 122626847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).