S-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate

C21H27NO3S — CID 122649578

IUPACS-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
SMILESCCOc1cccc(SC(=O)NC)c1COc1cc(C)c(CC)cc1C
InChIInChI=1S/C21H27NO3S/c1-6-16-11-15(4)19(12-14(16)3)25-13-17-18(24-7-2)9-8-10-20(17)26-21(23)22-5/h8-12H,6-7,13H2,1-5H3,(H,22,23)
InChIKeyNULZSXSXTNVUNT-UHFFFAOYSA-N
MW373.52 g/mol
LogP5.28
Rot. Bonds7

About S-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate

S-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate (PubChem CID 122649578) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is S-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate.

Molecular Properties

Compound NameS-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
PubChem CID122649578
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC NameS-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
SMILESCCOc1cccc(SC(=O)NC)c1COc1cc(C)c(CC)cc1C
InChIInChI=1S/C21H27NO3S/c1-6-16-11-15(4)19(12-14(16)3)25-13-17-18(24-7-2)9-8-10-20(17)26-21(23)22-5/h8-12H,6-7,13H2,1-5H3,(H,22,23)
InChIKeyNULZSXSXTNVUNT-UHFFFAOYSA-N
XLogP5.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] N-methylcarbamothioate
CID 122626861
[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate
CID 122649555
S-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588861
S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646314
S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate
CID 122649579
S-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122626847
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649429
2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-N-methylacetamide
CID 126589388
S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] N-methylcarbamothioate
CID 122646196
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamate
CID 122626883
S-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate
CID 122649109
1-ethoxy-4-ethyl-2,5-dimethylbenzene
CID 84761080

Frequently Asked Questions

What is the IUPAC name of S-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate?
The IUPAC name of S-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate (CID 122649578) is S-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate.
What is the SMILES notation for S-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate?
The canonical SMILES for S-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate is CCOc1cccc(SC(=O)NC)c1COc1cc(C)c(CC)cc1C.
What is the InChIKey of S-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate?
The InChIKey is NULZSXSXTNVUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-6-16-11-15(4)19(12-14(16)3)25-13-17-18(24-7-2)9-8-10-20(17)26-21(23)22-5/h8-12H,6-7,13H2,1-5H3,(H,22,23).
What are the key properties of S-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate?
S-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate has a molecular weight of 373.52 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate is sourced from PubChem (CID 122649578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).