O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate

C19H23NO3S — CID 126515909

IUPACO-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate
SMILESCCc1ccc(OCc2ccc(C)cc2N(O)C(=S)OC)c(C)c1
InChIInChI=1S/C19H23NO3S/c1-5-15-7-9-18(14(3)11-15)23-12-16-8-6-13(2)10-17(16)20(21)19(24)22-4/h6-11,21H,5,12H2,1-4H3
InChIKeyNLAISEHLRKITJE-UHFFFAOYSA-N
MW345.46 g/mol
LogP4.57
Rot. Bonds5

About O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate

O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate (PubChem CID 126515909) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate.

Molecular Properties

Compound NameO-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate
PubChem CID126515909
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC NameO-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate
SMILESCCc1ccc(OCc2ccc(C)cc2N(O)C(=S)OC)c(C)c1
InChIInChI=1S/C19H23NO3S/c1-5-15-7-9-18(14(3)11-15)23-12-16-8-6-13(2)10-17(16)20(21)19(24)22-4/h6-11,21H,5,12H2,1-4H3
InChIKeyNLAISEHLRKITJE-UHFFFAOYSA-N
XLogP4.57
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate
CID 129039560
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 126588495
O-methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 126515977
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 129038738
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-propan-2-ylphenyl]-N-hydroxycarbamothioate
CID 126587421
O-methyl N-[5-(difluoromethyl)-2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 129039648
O-methyl N-[5-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126588550
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-hydroxycarbamothioate
CID 129038985
S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethylphenyl]-N-hydroxycarbamothioate
CID 129039812
N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]propanamide
CID 126587630
methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-hydroxycarbamate
CID 126588583
ethyl N-[5-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate
CID 126589055

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate?
The IUPAC name of O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate (CID 126515909) is O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate.
What is the SMILES notation for O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate?
The canonical SMILES for O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate is CCc1ccc(OCc2ccc(C)cc2N(O)C(=S)OC)c(C)c1.
What is the InChIKey of O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate?
The InChIKey is NLAISEHLRKITJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-5-15-7-9-18(14(3)11-15)23-12-16-8-6-13(2)10-17(16)20(21)19(24)22-4/h6-11,21H,5,12H2,1-4H3.
What are the key properties of O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate?
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate has a molecular weight of 345.46 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate is sourced from PubChem (CID 126515909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).