O-methyl N-[2-ethenyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate

C20H23NO2S — CID 126515922

IUPACO-methyl N-[2-ethenyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
SMILESC=Cc1cccc(COc2ccc(CC)cc2C)c1NC(=S)OC
InChIInChI=1S/C20H23NO2S/c1-5-15-10-11-18(14(3)12-15)23-13-17-9-7-8-16(6-2)19(17)21-20(24)22-4/h6-12H,2,5,13H2,1,3-4H3,(H,21,24)
InChIKeyMQOKDDIXAGNDCF-UHFFFAOYSA-N
MW341.48 g/mol
LogP5.12
Rot. Bonds6

About O-methyl N-[2-ethenyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate

O-methyl N-[2-ethenyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate (PubChem CID 126515922) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is O-methyl N-[2-ethenyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[2-ethenyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
PubChem CID126515922
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC NameO-methyl N-[2-ethenyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
SMILESC=Cc1cccc(COc2ccc(CC)cc2C)c1NC(=S)OC
InChIInChI=1S/C20H23NO2S/c1-5-15-10-11-18(14(3)12-15)23-13-17-9-7-8-16(6-2)19(17)21-20(24)22-4/h6-12H,2,5,13H2,1,3-4H3,(H,21,24)
InChIKeyMQOKDDIXAGNDCF-UHFFFAOYSA-N
XLogP5.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.48
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-methyl N-[2-ethenyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate?
The IUPAC name of O-methyl N-[2-ethenyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate (CID 126515922) is O-methyl N-[2-ethenyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate.
What is the SMILES notation for O-methyl N-[2-ethenyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate?
The canonical SMILES for O-methyl N-[2-ethenyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate is C=Cc1cccc(COc2ccc(CC)cc2C)c1NC(=S)OC.
What is the InChIKey of O-methyl N-[2-ethenyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate?
The InChIKey is MQOKDDIXAGNDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-5-15-10-11-18(14(3)12-15)23-13-17-9-7-8-16(6-2)19(17)21-20(24)22-4/h6-12H,2,5,13H2,1,3-4H3,(H,21,24).
What are the key properties of O-methyl N-[2-ethenyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate?
O-methyl N-[2-ethenyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate has a molecular weight of 341.48 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[2-ethenyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate is sourced from PubChem (CID 126515922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).