2-(dimethylamino)-2-(3-ethoxy-2-hydroxyphenyl)ethanethioamide

C12H18N2O2S — CID 84749815

IUPAC2-(dimethylamino)-2-(3-ethoxy-2-hydroxyphenyl)ethanethioamide
SMILESCCOc1cccc(C(C(N)=S)N(C)C)c1O
InChIInChI=1S/C12H18N2O2S/c1-4-16-9-7-5-6-8(11(9)15)10(12(13)17)14(2)3/h5-7,10,15H,4H2,1-3H3,(H2,13,17)
InChIKeyUVIHBNSPTCHJBE-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.68
Rot. Bonds5

About 2-(dimethylamino)-2-(3-ethoxy-2-hydroxyphenyl)ethanethioamide

2-(dimethylamino)-2-(3-ethoxy-2-hydroxyphenyl)ethanethioamide (PubChem CID 84749815) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-(dimethylamino)-2-(3-ethoxy-2-hydroxyphenyl)ethanethioamide.

Molecular Properties

Compound Name2-(dimethylamino)-2-(3-ethoxy-2-hydroxyphenyl)ethanethioamide
PubChem CID84749815
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-(dimethylamino)-2-(3-ethoxy-2-hydroxyphenyl)ethanethioamide
SMILESCCOc1cccc(C(C(N)=S)N(C)C)c1O
InChIInChI=1S/C12H18N2O2S/c1-4-16-9-7-5-6-8(11(9)15)10(12(13)17)14(2)3/h5-7,10,15H,4H2,1-3H3,(H2,13,17)
InChIKeyUVIHBNSPTCHJBE-UHFFFAOYSA-N
XLogP1.68
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(diethylamino)-2-(3-ethoxy-2-hydroxyphenyl)ethanethioamide
CID 84758191
2-(3-ethoxy-2-hydroxyphenyl)-2-[2-hydroxyethyl(methyl)amino]ethanethioamide
CID 84749695
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-[(1R)-1-amino-2-fluoroethyl]-6-ethoxyphenol;hydrochloride
CID 171235629
2-ethoxy-6-iodophenol
CID 171366674
2-(3-ethoxy-2-hydroxyphenyl)-2-hydroxyacetic acid
CID 67418019
2-ethoxy-6-hex-5-en-3-ylphenol
CID 83930785
2-[(1R)-1-amino-2-cyclopropylethyl]-6-ethoxyphenol
CID 171216016
2-ethoxy-6-methylphenol
CID 14911944
2-[(S)-amino(thiophen-2-yl)methyl]-6-ethoxyphenol;hydrochloride
CID 171216033

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-(3-ethoxy-2-hydroxyphenyl)ethanethioamide?
The IUPAC name of 2-(dimethylamino)-2-(3-ethoxy-2-hydroxyphenyl)ethanethioamide (CID 84749815) is 2-(dimethylamino)-2-(3-ethoxy-2-hydroxyphenyl)ethanethioamide.
What is the SMILES notation for 2-(dimethylamino)-2-(3-ethoxy-2-hydroxyphenyl)ethanethioamide?
The canonical SMILES for 2-(dimethylamino)-2-(3-ethoxy-2-hydroxyphenyl)ethanethioamide is CCOc1cccc(C(C(N)=S)N(C)C)c1O.
What is the InChIKey of 2-(dimethylamino)-2-(3-ethoxy-2-hydroxyphenyl)ethanethioamide?
The InChIKey is UVIHBNSPTCHJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-4-16-9-7-5-6-8(11(9)15)10(12(13)17)14(2)3/h5-7,10,15H,4H2,1-3H3,(H2,13,17).
What are the key properties of 2-(dimethylamino)-2-(3-ethoxy-2-hydroxyphenyl)ethanethioamide?
2-(dimethylamino)-2-(3-ethoxy-2-hydroxyphenyl)ethanethioamide has a molecular weight of 254.35 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-(3-ethoxy-2-hydroxyphenyl)ethanethioamide is sourced from PubChem (CID 84749815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).