O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate

C18H21NO3S — CID 129039560

IUPACO-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate
SMILESCOC(=S)N(O)c1cc(C)ccc1COc1ccc(C)cc1C
InChIInChI=1S/C18H21NO3S/c1-12-6-8-17(14(3)9-12)22-11-15-7-5-13(2)10-16(15)19(20)18(23)21-4/h5-10,20H,11H2,1-4H3
InChIKeyABVWXKRYNBWVOG-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.32
Rot. Bonds4

About O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate

O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate (PubChem CID 129039560) 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]-5-methylphenyl]-N-hydroxycarbamothioate.

Molecular Properties

Compound NameO-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate
PubChem CID129039560
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameO-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate
SMILESCOC(=S)N(O)c1cc(C)ccc1COc1ccc(C)cc1C
InChIInChI=1S/C18H21NO3S/c1-12-6-8-17(14(3)9-12)22-11-15-7-5-13(2)10-16(15)19(20)18(23)21-4/h5-10,20H,11H2,1-4H3
InChIKeyABVWXKRYNBWVOG-UHFFFAOYSA-N
XLogP4.32
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.32
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-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate
CID 126515909
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 129038738
O-methyl N-[5-(difluoromethyl)-2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 129039648
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-hydroxycarbamothioate
CID 129038985
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 126588495
1-[5-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea
CID 129039381
O-methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 126515977
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-propan-2-ylphenyl]-N-hydroxycarbamothioate
CID 126587421
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-(trifluoromethyl)phenyl]-N-hydroxycarbamate
CID 129039628
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-methoxyphenyl]carbamothioate
CID 129039222
O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646189
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate
CID 129038801

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate?
The IUPAC name of O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate (CID 129039560) is O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate.
What is the SMILES notation for O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate?
The canonical SMILES for O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate is COC(=S)N(O)c1cc(C)ccc1COc1ccc(C)cc1C.
What is the InChIKey of O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate?
The InChIKey is ABVWXKRYNBWVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12-6-8-17(14(3)9-12)22-11-15-7-5-13(2)10-16(15)19(20)18(23)21-4/h5-10,20H,11H2,1-4H3.
What are the key properties of O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate?
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate has a molecular weight of 331.44 g/mol, XLogP of 4.32, 4 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]-5-methylphenyl]-N-hydroxycarbamothioate is sourced from PubChem (CID 129039560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).