2-(2-methoxyphenyl)ethyl-methylcarbamothioic S-acid

C11H15NO2S — CID 115170477

IUPAC2-(2-methoxyphenyl)ethyl-methylcarbamothioic S-acid
SMILESCOc1ccccc1CCN(C)C(=O)S
InChIInChI=1S/C11H15NO2S/c1-12(11(13)15)8-7-9-5-3-4-6-10(9)14-2/h3-6H,7-8H2,1-2H3,(H,13,15)
InChIKeyUNCTZTFVGKUAOG-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.22
Rot. Bonds4

About 2-(2-methoxyphenyl)ethyl-methylcarbamothioic S-acid

2-(2-methoxyphenyl)ethyl-methylcarbamothioic S-acid (PubChem CID 115170477) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)ethyl-methylcarbamothioic S-acid.

Molecular Properties

Compound Name2-(2-methoxyphenyl)ethyl-methylcarbamothioic S-acid
PubChem CID115170477
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-(2-methoxyphenyl)ethyl-methylcarbamothioic S-acid
SMILESCOc1ccccc1CCN(C)C(=O)S
InChIInChI=1S/C11H15NO2S/c1-12(11(13)15)8-7-9-5-3-4-6-10(9)14-2/h3-6H,7-8H2,1-2H3,(H,13,15)
InChIKeyUNCTZTFVGKUAOG-UHFFFAOYSA-N
XLogP2.22
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethoxyphenyl)ethyl-methylcarbamothioic S-acid
CID 115170385
1-cyano-N-[2-(2-methoxyphenyl)ethyl]-N-methylformamide
CID 115172715
2-(4-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-N-methylacetamide
CID 110287852
2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylcarbamothioic S-acid
CID 115170407
N-[2-(2-methoxyphenyl)ethyl]-N,2-dimethyl-3-(methylamino)propanamide
CID 119776514
N-[2-(2-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 84512305
2-cyano-N-[2-(2-methoxyphenyl)ethyl]-N-methylbutanamide
CID 115188455
2-(2-methoxyphenyl)ethanethioic S-acid
CID 122420844
2-[2-(2-methoxyphenyl)ethyl-methylamino]ethanethiol
CID 115224424
3-amino-N-[2-(2-methoxyphenyl)ethyl]-N-methylpyrazine-2-carboxamide
CID 119121687
2-(1-hydroxycyclohexyl)-N-[2-(2-methoxyphenyl)ethyl]-N-methylacetamide
CID 111538086
(3R)-N-[2-(2-methoxyphenyl)ethyl]-N-methylpyrrolidine-3-carboxamide
CID 124685580

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)ethyl-methylcarbamothioic S-acid?
The IUPAC name of 2-(2-methoxyphenyl)ethyl-methylcarbamothioic S-acid (CID 115170477) is 2-(2-methoxyphenyl)ethyl-methylcarbamothioic S-acid.
What is the SMILES notation for 2-(2-methoxyphenyl)ethyl-methylcarbamothioic S-acid?
The canonical SMILES for 2-(2-methoxyphenyl)ethyl-methylcarbamothioic S-acid is COc1ccccc1CCN(C)C(=O)S.
What is the InChIKey of 2-(2-methoxyphenyl)ethyl-methylcarbamothioic S-acid?
The InChIKey is UNCTZTFVGKUAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-12(11(13)15)8-7-9-5-3-4-6-10(9)14-2/h3-6H,7-8H2,1-2H3,(H,13,15).
What are the key properties of 2-(2-methoxyphenyl)ethyl-methylcarbamothioic S-acid?
2-(2-methoxyphenyl)ethyl-methylcarbamothioic S-acid has a molecular weight of 225.31 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)ethyl-methylcarbamothioic S-acid is sourced from PubChem (CID 115170477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).