S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]-N-hydroxycarbamothioate

C19H23NO4S — CID 129039743

IUPACS-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]-N-hydroxycarbamothioate
SMILESCCOc1ccc(N(O)C(=O)SC)c(COc2ccc(C)cc2C)c1
InChIInChI=1S/C19H23NO4S/c1-5-23-16-7-8-17(20(22)19(21)25-4)15(11-16)12-24-18-9-6-13(2)10-14(18)3/h6-11,22H,5,12H2,1-4H3
InChIKeyIFMBLKAHXVPLNK-UHFFFAOYSA-N
MW361.46 g/mol
LogP4.96
Rot. Bonds6

About S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]-N-hydroxycarbamothioate

S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]-N-hydroxycarbamothioate (PubChem CID 129039743) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]-N-hydroxycarbamothioate.

Molecular Properties

Compound NameS-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]-N-hydroxycarbamothioate
PubChem CID129039743
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC NameS-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]-N-hydroxycarbamothioate
SMILESCCOc1ccc(N(O)C(=O)SC)c(COc2ccc(C)cc2C)c1
InChIInChI=1S/C19H23NO4S/c1-5-23-16-7-8-17(20(22)19(21)25-4)15(11-16)12-24-18-9-6-13(2)10-14(18)3/h6-11,22H,5,12H2,1-4H3
InChIKeyIFMBLKAHXVPLNK-UHFFFAOYSA-N
XLogP4.96
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethylphenyl]-N-hydroxycarbamothioate
CID 129039812
S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]carbamothioate
CID 129039735
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-(trifluoromethyl)phenyl]-N-hydroxycarbamate
CID 129039628
methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-hydroxycarbamate
CID 126588583
[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate
CID 122646167
S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-ethylcarbamothioate
CID 129039090
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-hydroxycarbamothioate
CID 126588503
N-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 126589113
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 129038738
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate
CID 129039560
1-[5-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea
CID 129039381
(2S)-2-(2,4-dimethylphenoxy)-N-(4-ethoxyphenyl)butanamide
CID 99133137

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]-N-hydroxycarbamothioate?
The IUPAC name of S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]-N-hydroxycarbamothioate (CID 129039743) is S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]-N-hydroxycarbamothioate.
What is the SMILES notation for S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]-N-hydroxycarbamothioate?
The canonical SMILES for S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]-N-hydroxycarbamothioate is CCOc1ccc(N(O)C(=O)SC)c(COc2ccc(C)cc2C)c1.
What is the InChIKey of S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]-N-hydroxycarbamothioate?
The InChIKey is IFMBLKAHXVPLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-5-23-16-7-8-17(20(22)19(21)25-4)15(11-16)12-24-18-9-6-13(2)10-14(18)3/h6-11,22H,5,12H2,1-4H3.
What are the key properties of S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]-N-hydroxycarbamothioate?
S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]-N-hydroxycarbamothioate has a molecular weight of 361.46 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]-N-hydroxycarbamothioate is sourced from PubChem (CID 129039743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).