2-[benzyl(ethyl)amino]-2-(3-hydroxyphenyl)ethanethioamide

C17H20N2OS — CID 84749245

IUPAC2-[benzyl(ethyl)amino]-2-(3-hydroxyphenyl)ethanethioamide
SMILESCCN(Cc1ccccc1)C(C(N)=S)c1cccc(O)c1
InChIInChI=1S/C17H20N2OS/c1-2-19(12-13-7-4-3-5-8-13)16(17(18)21)14-9-6-10-15(20)11-14/h3-11,16,20H,2,12H2,1H3,(H2,18,21)
InChIKeyYRQUPZQPBGFUHI-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.24
Rot. Bonds6

About 2-[benzyl(ethyl)amino]-2-(3-hydroxyphenyl)ethanethioamide

2-[benzyl(ethyl)amino]-2-(3-hydroxyphenyl)ethanethioamide (PubChem CID 84749245) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-[benzyl(ethyl)amino]-2-(3-hydroxyphenyl)ethanethioamide.

Molecular Properties

Compound Name2-[benzyl(ethyl)amino]-2-(3-hydroxyphenyl)ethanethioamide
PubChem CID84749245
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name2-[benzyl(ethyl)amino]-2-(3-hydroxyphenyl)ethanethioamide
SMILESCCN(Cc1ccccc1)C(C(N)=S)c1cccc(O)c1
InChIInChI=1S/C17H20N2OS/c1-2-19(12-13-7-4-3-5-8-13)16(17(18)21)14-9-6-10-15(20)11-14/h3-11,16,20H,2,12H2,1H3,(H2,18,21)
InChIKeyYRQUPZQPBGFUHI-UHFFFAOYSA-N
XLogP3.24
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[butyl(ethyl)amino]-2-(3-hydroxyphenyl)ethanethioamide
CID 84749068
3-[1-[2-aminoethyl(benzyl)amino]ethyl]phenol
CID 106511324
3-[[2-amino-1-(3-fluorophenyl)-2-sulfanylideneethyl]-ethylamino]propanoic acid
CID 84750093
N-benzyl-N-ethyl-3-(3-hydroxyphenyl)-2-methylpent-4-enamide
CID 118204481
3-[(2R,3R)-1-(dibenzylamino)-2-methylpentan-3-yl]phenol
CID 118204770
2-[benzyl(2-hydroxyethyl)amino]-2-(3-hydroxyphenyl)acetonitrile
CID 84757845
3-[benzyl(propan-2-yl)amino]-2-methylpropanethioamide
CID 43367666
2-(diethylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 43802702
2-(diethylamino)-2-thiophen-3-ylethanethioamide
CID 84758197
2-[benzyl(methyl)amino]-2-thiophen-3-ylethanethioamide
CID 84749380
3-[2-[benzyl(trideuteriomethyl)amino]-1-hydroxyethyl]phenol
CID 71313919
(2S)-2-[benzyl(ethyl)amino]propan-1-ol
CID 14327251

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(ethyl)amino]-2-(3-hydroxyphenyl)ethanethioamide?
The IUPAC name of 2-[benzyl(ethyl)amino]-2-(3-hydroxyphenyl)ethanethioamide (CID 84749245) is 2-[benzyl(ethyl)amino]-2-(3-hydroxyphenyl)ethanethioamide.
What is the SMILES notation for 2-[benzyl(ethyl)amino]-2-(3-hydroxyphenyl)ethanethioamide?
The canonical SMILES for 2-[benzyl(ethyl)amino]-2-(3-hydroxyphenyl)ethanethioamide is CCN(Cc1ccccc1)C(C(N)=S)c1cccc(O)c1.
What is the InChIKey of 2-[benzyl(ethyl)amino]-2-(3-hydroxyphenyl)ethanethioamide?
The InChIKey is YRQUPZQPBGFUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-2-19(12-13-7-4-3-5-8-13)16(17(18)21)14-9-6-10-15(20)11-14/h3-11,16,20H,2,12H2,1H3,(H2,18,21).
What are the key properties of 2-[benzyl(ethyl)amino]-2-(3-hydroxyphenyl)ethanethioamide?
2-[benzyl(ethyl)amino]-2-(3-hydroxyphenyl)ethanethioamide has a molecular weight of 300.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(ethyl)amino]-2-(3-hydroxyphenyl)ethanethioamide is sourced from PubChem (CID 84749245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).