O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-methoxyphenyl]carbamothioate

C18H21NO3S — CID 129039222

IUPACO-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-methoxyphenyl]carbamothioate
SMILESCOC(=S)Nc1ccc(OC)cc1COc1ccc(C)cc1C
InChIInChI=1S/C18H21NO3S/c1-12-5-8-17(13(2)9-12)22-11-14-10-15(20-3)6-7-16(14)19-18(23)21-4/h5-10H,11H2,1-4H3,(H,19,23)
InChIKeyNKXYUMLTMYTGGO-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.23
Rot. Bonds5

About O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-methoxyphenyl]carbamothioate

O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-methoxyphenyl]carbamothioate (PubChem CID 129039222) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-methoxyphenyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-methoxyphenyl]carbamothioate
PubChem CID129039222
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameO-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-methoxyphenyl]carbamothioate
SMILESCOC(=S)Nc1ccc(OC)cc1COc1ccc(C)cc1C
InChIInChI=1S/C18H21NO3S/c1-12-5-8-17(13(2)9-12)22-11-14-10-15(20-3)6-7-16(14)19-18(23)21-4/h5-10H,11H2,1-4H3,(H,19,23)
InChIKeyNKXYUMLTMYTGGO-UHFFFAOYSA-N
XLogP4.23
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

difluoromethyl N-[2-[(2,4-dimethylphenoxy)methyl]-5-methoxyphenyl]carbamate
CID 129039832
difluoromethyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-methoxyphenyl]carbamate
CID 126589188
N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide
CID 129039770
N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-methoxyphenyl]propanamide
CID 126588571
S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]carbamothioate
CID 129039735
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-propan-2-ylphenyl]carbamate
CID 129039211
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-(trifluoromethyl)phenyl]carbamothioate
CID 126589005
O-methyl N-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 129054230
O-methyl N-[5-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126588550
difluoromethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]carbamate
CID 129039540
N-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 126589423
difluoromethyl N-[4-(difluoromethyl)-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate
CID 129039570

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-methoxyphenyl]carbamothioate?
The IUPAC name of O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-methoxyphenyl]carbamothioate (CID 129039222) is O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-methoxyphenyl]carbamothioate.
What is the SMILES notation for O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-methoxyphenyl]carbamothioate?
The canonical SMILES for O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-methoxyphenyl]carbamothioate is COC(=S)Nc1ccc(OC)cc1COc1ccc(C)cc1C.
What is the InChIKey of O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-methoxyphenyl]carbamothioate?
The InChIKey is NKXYUMLTMYTGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12-5-8-17(13(2)9-12)22-11-14-10-15(20-3)6-7-16(14)19-18(23)21-4/h5-10H,11H2,1-4H3,(H,19,23).
What are the key properties of O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-methoxyphenyl]carbamothioate?
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-methoxyphenyl]carbamothioate has a molecular weight of 331.44 g/mol, XLogP of 4.23, 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-[(2,4-dimethylphenoxy)methyl]-4-methoxyphenyl]carbamothioate is sourced from PubChem (CID 129039222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).