2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol

C11H17NO2S — CID 115223928

IUPAC2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol
SMILESCOc1ccc(CNCCS)c(OC)c1
InChIInChI=1S/C11H17NO2S/c1-13-10-4-3-9(8-12-5-6-15)11(7-10)14-2/h3-4,7,12,15H,5-6,8H2,1-2H3
InChIKeyCRUXNLPVYHEWRD-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.72
Rot. Bonds6

About 2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol

2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol (PubChem CID 115223928) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol
PubChem CID115223928
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol
SMILESCOc1ccc(CNCCS)c(OC)c1
InChIInChI=1S/C11H17NO2S/c1-13-10-4-3-9(8-12-5-6-15)11(7-10)14-2/h3-4,7,12,15H,5-6,8H2,1-2H3
InChIKeyCRUXNLPVYHEWRD-UHFFFAOYSA-N
XLogP1.72
TPSA30.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile
CID 28728146
N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215620
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropropan-1-amine
CID 81105409
2-[2-[(2,4-dimethoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17295831
N-[(2,4-dimethoxyphenyl)methyl]heptan-1-amine
CID 4719115
N-[(2,4-dimethoxyphenyl)methyl]hexan-1-amine
CID 4722370
methyl 3-[(2,4-dimethoxyphenyl)methylamino]propanoate
CID 11844508
N-[(2,4-dimethoxyphenyl)methyl]-3-ethoxypropan-1-amine
CID 4105922
2-[3-[(2,4-dimethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17213990
2-[(2,4-dimethoxyphenyl)methylamino]ethylcarbamic acid
CID 155211996
N-[(2,4-dimethoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17293467
N-[(2,4-dimethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905855

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol (CID 115223928) is 2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol is COc1ccc(CNCCS)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol?
The InChIKey is CRUXNLPVYHEWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-13-10-4-3-9(8-12-5-6-15)11(7-10)14-2/h3-4,7,12,15H,5-6,8H2,1-2H3.
What are the key properties of 2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol?
2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol has a molecular weight of 227.33 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol is sourced from PubChem (CID 115223928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).