2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylcarbamothioic S-acid

C13H19NO2S — CID 115170407

IUPAC2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylcarbamothioic S-acid
SMILESCOc1cc(C)c(CCN(C)C(=O)S)cc1C
InChIInChI=1S/C13H19NO2S/c1-9-8-12(16-4)10(2)7-11(9)5-6-14(3)13(15)17/h7-8H,5-6H2,1-4H3,(H,15,17)
InChIKeyCFZALHBNZORXBY-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.84
Rot. Bonds4

About 2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylcarbamothioic S-acid

2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylcarbamothioic S-acid (PubChem CID 115170407) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylcarbamothioic S-acid.

Molecular Properties

Compound Name2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylcarbamothioic S-acid
PubChem CID115170407
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylcarbamothioic S-acid
SMILESCOc1cc(C)c(CCN(C)C(=O)S)cc1C
InChIInChI=1S/C13H19NO2S/c1-9-8-12(16-4)10(2)7-11(9)5-6-14(3)13(15)17/h7-8H,5-6H2,1-4H3,(H,15,17)
InChIKeyCFZALHBNZORXBY-UHFFFAOYSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.84
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

N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194111
2-[2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylamino]acetamide
CID 115260223
2-(2-methoxyphenyl)ethyl-methylcarbamothioic S-acid
CID 115170477
2-(2,5-dimethoxyphenyl)ethyl-methylcarbamothioic S-acid
CID 115170385
2-hydroxy-N-[2-(2-methoxy-4,5-dimethylphenyl)ethyl]-N-methylacetamide
CID 115140161
1-[2-(2,5-dimethoxy-4-methylphenyl)ethyl]-1,3-dimethylurea
CID 115169490
2-[2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylamino]acetaldehyde
CID 115223365
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194766
1-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]propan-2-one
CID 115235176
5-(4-methoxy-2,5-dimethylphenyl)pentanoic acid
CID 93185741
methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]carbamothioic S-acid
CID 115170441
2-[2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129695

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylcarbamothioic S-acid?
The IUPAC name of 2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylcarbamothioic S-acid (CID 115170407) is 2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylcarbamothioic S-acid.
What is the SMILES notation for 2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylcarbamothioic S-acid?
The canonical SMILES for 2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylcarbamothioic S-acid is COc1cc(C)c(CCN(C)C(=O)S)cc1C.
What is the InChIKey of 2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylcarbamothioic S-acid?
The InChIKey is CFZALHBNZORXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9-8-12(16-4)10(2)7-11(9)5-6-14(3)13(15)17/h7-8H,5-6H2,1-4H3,(H,15,17).
What are the key properties of 2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylcarbamothioic S-acid?
2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylcarbamothioic S-acid has a molecular weight of 253.37 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylcarbamothioic S-acid is sourced from PubChem (CID 115170407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).