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

C19H23NO3S — CID 129039735

IUPACS-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]carbamothioate
SMILESCCOc1ccc(NC(=O)SC)c(COc2ccc(C)cc2C)c1
InChIInChI=1S/C19H23NO3S/c1-5-22-16-7-8-17(20-19(21)24-4)15(11-16)12-23-18-9-6-13(2)10-14(18)3/h6-11H,5,12H2,1-4H3,(H,20,21)
InChIKeyHDCMGPZQAQPNKY-UHFFFAOYSA-N
MW345.46 g/mol
LogP5.18
Rot. Bonds6

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

S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]carbamothioate (PubChem CID 129039735) 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-ethoxyphenyl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]carbamothioate
PubChem CID129039735
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC NameS-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]carbamothioate
SMILESCCOc1ccc(NC(=O)SC)c(COc2ccc(C)cc2C)c1
InChIInChI=1S/C19H23NO3S/c1-5-22-16-7-8-17(20-19(21)24-4)15(11-16)12-23-18-9-6-13(2)10-14(18)3/h6-11H,5,12H2,1-4H3,(H,20,21)
InChIKeyHDCMGPZQAQPNKY-UHFFFAOYSA-N
XLogP5.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.46
LogP ≤ 55.18
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-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 129039729
S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]-N-hydroxycarbamothioate
CID 129039743
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]carbamothioate
CID 126587970
ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-fluorophenyl]carbamate
CID 129039328
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-methoxyphenyl]carbamothioate
CID 129039222
N-[4-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanamide
CID 129039598
N-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 126589423
S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588850
S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-(trifluoromethyl)phenyl]carbamothioate
CID 129039524
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-propan-2-ylphenyl]carbamate
CID 129039211
N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide
CID 129039770
difluoromethyl N-[4-(difluoromethyl)-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate
CID 129039570

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]carbamothioate?
The IUPAC name of S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]carbamothioate (CID 129039735) is S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]carbamothioate.
What is the SMILES notation for S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]carbamothioate?
The canonical SMILES for S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]carbamothioate is CCOc1ccc(NC(=O)SC)c(COc2ccc(C)cc2C)c1.
What is the InChIKey of S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]carbamothioate?
The InChIKey is HDCMGPZQAQPNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-5-22-16-7-8-17(20-19(21)24-4)15(11-16)12-23-18-9-6-13(2)10-14(18)3/h6-11H,5,12H2,1-4H3,(H,20,21).
What are the key properties of S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]carbamothioate?
S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]carbamothioate has a molecular weight of 345.46 g/mol, XLogP of 5.18, 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]-4-ethoxyphenyl]carbamothioate is sourced from PubChem (CID 129039735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).