S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-ethylcarbamothioate

C20H25NO3S — CID 129039090

IUPACS-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-ethylcarbamothioate
SMILESCCN(C(=O)SC)c1cccc(CO)c1COc1ccc(C)cc1C
InChIInChI=1S/C20H25NO3S/c1-5-21(20(23)25-4)18-8-6-7-16(12-22)17(18)13-24-19-10-9-14(2)11-15(19)3/h6-11,22H,5,12-13H2,1-4H3
InChIKeyQEYFVADFLZGWED-UHFFFAOYSA-N
MW359.49 g/mol
LogP4.68
Rot. Bonds6

About S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-ethylcarbamothioate

S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-ethylcarbamothioate (PubChem CID 129039090) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-ethylcarbamothioate.

Molecular Properties

Compound NameS-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-ethylcarbamothioate
PubChem CID129039090
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC NameS-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-ethylcarbamothioate
SMILESCCN(C(=O)SC)c1cccc(CO)c1COc1ccc(C)cc1C
InChIInChI=1S/C20H25NO3S/c1-5-21(20(23)25-4)18-8-6-7-16(12-22)17(18)13-24-19-10-9-14(2)11-15(19)3/h6-11,22H,5,12-13H2,1-4H3
InChIKeyQEYFVADFLZGWED-UHFFFAOYSA-N
XLogP4.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 54.68
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-methyl N-[3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-ethylcarbamothioate;S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl]-N-ethylcarbamothioate;S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-ethylphenyl]-N-ethylcarbamothioate;S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-ethylcarbamothioate;bis(S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl]-N-ethylcarbamothioate)
CID 157296917
N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-methylpropanamide
CID 129039032
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate
CID 129038801
O-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] ethanethioate
CID 122646231
[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate
CID 122646167
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate
CID 121367533
N-[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl]-N-methylpropanamide
CID 129038967
2-[(2,4-dimethylphenoxy)methyl]-3-ethylaniline
CID 118244149
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
CID 122646159
S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethylphenyl]-N-hydroxycarbamothioate
CID 129039812
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-methylcarbamothioate
CID 126587870
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-hydroxycarbamothioate
CID 126588503

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-ethylcarbamothioate?
The IUPAC name of S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-ethylcarbamothioate (CID 129039090) is S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-ethylcarbamothioate.
What is the SMILES notation for S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-ethylcarbamothioate?
The canonical SMILES for S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-ethylcarbamothioate is CCN(C(=O)SC)c1cccc(CO)c1COc1ccc(C)cc1C.
What is the InChIKey of S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-ethylcarbamothioate?
The InChIKey is QEYFVADFLZGWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-5-21(20(23)25-4)18-8-6-7-16(12-22)17(18)13-24-19-10-9-14(2)11-15(19)3/h6-11,22H,5,12-13H2,1-4H3.
What are the key properties of S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-ethylcarbamothioate?
S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-ethylcarbamothioate has a molecular weight of 359.49 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-ethylcarbamothioate is sourced from PubChem (CID 129039090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).