S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate

C19H23NO2S — CID 126588850

IUPACS-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
SMILESCCc1cc(C)c(OCc2ccccc2NC(=O)SC)cc1C
InChIInChI=1S/C19H23NO2S/c1-5-15-10-14(3)18(11-13(15)2)22-12-16-8-6-7-9-17(16)20-19(21)23-4/h6-11H,5,12H2,1-4H3,(H,20,21)
InChIKeyPSNFZUQSLBSJAG-UHFFFAOYSA-N
MW329.47 g/mol
LogP5.34
Rot. Bonds5

About S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate

S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate (PubChem CID 126588850) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
PubChem CID126588850
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC NameS-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
SMILESCCc1cc(C)c(OCc2ccccc2NC(=O)SC)cc1C
InChIInChI=1S/C19H23NO2S/c1-5-15-10-14(3)18(11-13(15)2)22-12-16-8-6-7-9-17(16)20-19(21)23-4/h6-11H,5,12H2,1-4H3,(H,20,21)
InChIKeyPSNFZUQSLBSJAG-UHFFFAOYSA-N
XLogP5.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.47
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate
CID 126588855
S-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588861
N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide
CID 126588966
methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]acetate
CID 126588250
S-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126587843
S-methyl N-[3-chloro-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]carbamothioate
CID 129054223
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]carbamothioate
CID 126587970
methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 126588191
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]carbamothioate
CID 126587842
S-methyl N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 129039729
S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]carbamothioate
CID 129039735
O-ethyl N-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588414

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate?
The IUPAC name of S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate (CID 126588850) is S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate.
What is the SMILES notation for S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate?
The canonical SMILES for S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate is CCc1cc(C)c(OCc2ccccc2NC(=O)SC)cc1C.
What is the InChIKey of S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate?
The InChIKey is PSNFZUQSLBSJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-5-15-10-14(3)18(11-13(15)2)22-12-16-8-6-7-9-17(16)20-19(21)23-4/h6-11H,5,12H2,1-4H3,(H,20,21).
What are the key properties of S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate?
S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate has a molecular weight of 329.47 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate is sourced from PubChem (CID 126588850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).