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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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).