2-(3-ethoxy-2-hydroxyphenyl)-2-[2-hydroxyethyl(methyl)amino]ethanethioamide

C13H20N2O3S — CID 84749695

IUPAC2-(3-ethoxy-2-hydroxyphenyl)-2-[2-hydroxyethyl(methyl)amino]ethanethioamide
SMILESCCOc1cccc(C(C(N)=S)N(C)CCO)c1O
InChIInChI=1S/C13H20N2O3S/c1-3-18-10-6-4-5-9(12(10)17)11(13(14)19)15(2)7-8-16/h4-6,11,16-17H,3,7-8H2,1-2H3,(H2,14,19)
InChIKeyWTDTVIRQYOAZCE-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.04
Rot. Bonds7

About 2-(3-ethoxy-2-hydroxyphenyl)-2-[2-hydroxyethyl(methyl)amino]ethanethioamide

2-(3-ethoxy-2-hydroxyphenyl)-2-[2-hydroxyethyl(methyl)amino]ethanethioamide (PubChem CID 84749695) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(3-ethoxy-2-hydroxyphenyl)-2-[2-hydroxyethyl(methyl)amino]ethanethioamide.

Molecular Properties

Compound Name2-(3-ethoxy-2-hydroxyphenyl)-2-[2-hydroxyethyl(methyl)amino]ethanethioamide
PubChem CID84749695
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-(3-ethoxy-2-hydroxyphenyl)-2-[2-hydroxyethyl(methyl)amino]ethanethioamide
SMILESCCOc1cccc(C(C(N)=S)N(C)CCO)c1O
InChIInChI=1S/C13H20N2O3S/c1-3-18-10-6-4-5-9(12(10)17)11(13(14)19)15(2)7-8-16/h4-6,11,16-17H,3,7-8H2,1-2H3,(H2,14,19)
InChIKeyWTDTVIRQYOAZCE-UHFFFAOYSA-N
XLogP1.04
TPSA78.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)-2-(3-ethoxy-2-hydroxyphenyl)ethanethioamide
CID 84749815
2-(diethylamino)-2-(3-ethoxy-2-hydroxyphenyl)ethanethioamide
CID 84758191
2-[2-hydroxyethyl(methyl)amino]-2-(2-methoxyphenyl)ethanethioamide
CID 84749678
2-[(1R)-1-amino-2-fluoroethyl]-6-ethoxyphenol;hydrochloride
CID 171235629
2-[(1R)-1-aminopropyl]-6-ethoxyphenol;hydrochloride
CID 171216004
2-ethoxy-6-[(1S)-1-hydroxyethyl]phenol
CID 130740621
2-ethoxy-6-[(1R)-1-hydroxyethyl]phenol
CID 130649136
2-ethoxy-6-iodophenol
CID 171366674
2-(3-ethoxy-2-hydroxyphenyl)-2-hydroxyacetic acid
CID 67418019
2-[butyl(methyl)amino]-2-(4-ethoxyphenyl)ethanethioamide
CID 84749859
2-ethoxy-6-hex-5-en-3-ylphenol
CID 83930785
2-ethoxy-6-[[methyl(pentan-3-yl)amino]methyl]phenol
CID 82976872

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-2-hydroxyphenyl)-2-[2-hydroxyethyl(methyl)amino]ethanethioamide?
The IUPAC name of 2-(3-ethoxy-2-hydroxyphenyl)-2-[2-hydroxyethyl(methyl)amino]ethanethioamide (CID 84749695) is 2-(3-ethoxy-2-hydroxyphenyl)-2-[2-hydroxyethyl(methyl)amino]ethanethioamide.
What is the SMILES notation for 2-(3-ethoxy-2-hydroxyphenyl)-2-[2-hydroxyethyl(methyl)amino]ethanethioamide?
The canonical SMILES for 2-(3-ethoxy-2-hydroxyphenyl)-2-[2-hydroxyethyl(methyl)amino]ethanethioamide is CCOc1cccc(C(C(N)=S)N(C)CCO)c1O.
What is the InChIKey of 2-(3-ethoxy-2-hydroxyphenyl)-2-[2-hydroxyethyl(methyl)amino]ethanethioamide?
The InChIKey is WTDTVIRQYOAZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-18-10-6-4-5-9(12(10)17)11(13(14)19)15(2)7-8-16/h4-6,11,16-17H,3,7-8H2,1-2H3,(H2,14,19).
What are the key properties of 2-(3-ethoxy-2-hydroxyphenyl)-2-[2-hydroxyethyl(methyl)amino]ethanethioamide?
2-(3-ethoxy-2-hydroxyphenyl)-2-[2-hydroxyethyl(methyl)amino]ethanethioamide has a molecular weight of 284.38 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-2-hydroxyphenyl)-2-[2-hydroxyethyl(methyl)amino]ethanethioamide is sourced from PubChem (CID 84749695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).