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

C19H23NO3S — CID 129039812

IUPACS-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethylphenyl]-N-hydroxycarbamothioate
SMILESCCc1ccc(N(O)C(=O)SC)c(COc2ccc(C)cc2C)c1
InChIInChI=1S/C19H23NO3S/c1-5-15-7-8-17(20(22)19(21)24-4)16(11-15)12-23-18-9-6-13(2)10-14(18)3/h6-11,22H,5,12H2,1-4H3
InChIKeyRLHUIXBJBLOHMF-UHFFFAOYSA-N
MW345.46 g/mol
LogP5.12
Rot. Bonds5

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

S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethylphenyl]-N-hydroxycarbamothioate (PubChem CID 129039812) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethylphenyl]-N-hydroxycarbamothioate.

Molecular Properties

Compound NameS-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethylphenyl]-N-hydroxycarbamothioate
PubChem CID129039812
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC NameS-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethylphenyl]-N-hydroxycarbamothioate
SMILESCCc1ccc(N(O)C(=O)SC)c(COc2ccc(C)cc2C)c1
InChIInChI=1S/C19H23NO3S/c1-5-15-7-8-17(20(22)19(21)24-4)16(11-15)12-23-18-9-6-13(2)10-14(18)3/h6-11,22H,5,12H2,1-4H3
InChIKeyRLHUIXBJBLOHMF-UHFFFAOYSA-N
XLogP5.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.46
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethoxyphenyl]-N-hydroxycarbamothioate
CID 129039743
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
methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-hydroxycarbamate
CID 126588583
S-methyl N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 126515841
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate
CID 126515909
N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxypropanamide;N-[4-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxypropanamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethylphenyl]-N-hydroxypropanamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]-N-hydroxypropanamide;N-[2-[(2,4-dimethylphenoxy)methyl]-4-methylphenyl]-N-hydroxypropanamide
CID 158664946
O-methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 126515977
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-(trifluoromethyl)phenyl]-N-hydroxycarbamate
CID 129039628
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-methylcarbamothioate
CID 126587870
N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]propanamide
CID 126587630
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-propan-2-ylphenyl]-N-hydroxycarbamothioate
CID 126587421

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethylphenyl]-N-hydroxycarbamothioate?
The IUPAC name of S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethylphenyl]-N-hydroxycarbamothioate (CID 129039812) is S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethylphenyl]-N-hydroxycarbamothioate.
What is the SMILES notation for S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethylphenyl]-N-hydroxycarbamothioate?
The canonical SMILES for S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethylphenyl]-N-hydroxycarbamothioate is CCc1ccc(N(O)C(=O)SC)c(COc2ccc(C)cc2C)c1.
What is the InChIKey of S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethylphenyl]-N-hydroxycarbamothioate?
The InChIKey is RLHUIXBJBLOHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-5-15-7-8-17(20(22)19(21)24-4)16(11-15)12-23-18-9-6-13(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-ethylphenyl]-N-hydroxycarbamothioate?
S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethylphenyl]-N-hydroxycarbamothioate has a molecular weight of 345.46 g/mol, XLogP of 5.12, 5 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]-4-ethylphenyl]-N-hydroxycarbamothioate is sourced from PubChem (CID 129039812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).