2-(3-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide

C13H18N2O2S — CID 84750146

IUPAC2-(3-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide
SMILESNC(=S)C(c1cccc(O)c1)N1CCC(O)CC1
InChIInChI=1S/C13H18N2O2S/c14-13(18)12(9-2-1-3-11(17)8-9)15-6-4-10(16)5-7-15/h1-3,8,10,12,16-17H,4-7H2,(H2,14,18)
InChIKeyHLGYYKMGORZRCL-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.18
Rot. Bonds3

About 2-(3-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide

2-(3-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide (PubChem CID 84750146) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide
PubChem CID84750146
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-(3-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide
SMILESNC(=S)C(c1cccc(O)c1)N1CCC(O)CC1
InChIInChI=1S/C13H18N2O2S/c14-13(18)12(9-2-1-3-11(17)8-9)15-6-4-10(16)5-7-15/h1-3,8,10,12,16-17H,4-7H2,(H2,14,18)
InChIKeyHLGYYKMGORZRCL-UHFFFAOYSA-N
XLogP1.18
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxypiperidin-1-yl)-2-(3-methoxyphenyl)ethanethioamide
CID 84750141
2-(1,3-benzodioxol-5-yl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide
CID 84750159
2-(3-hydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)-2-piperazin-1-ylethanone
CID 83977979
3-[1-(3-aminopyrrolidin-1-yl)ethyl]phenol
CID 62068559
2-(4-hydroxypiperidin-1-yl)-2-(1H-indol-3-yl)ethanethioamide
CID 84750157
2-(azepan-1-yl)-2-phenylethanethioamide
CID 84758024
2-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)ethanethioamide
CID 84748971
1-(3-hydroxyphenyl)piperidin-4-ol
CID 59526962
3-(1-pyrrolidin-1-ylethyl)phenol
CID 13017918
methyl 2-(3-hydroxyphenyl)-2-piperazin-1-ylacetate
CID 54894645
(2S)-2-(3-hydroxyphenyl)-2-[4-(4-methoxyphenoxy)piperidin-1-yl]acetic acid
CID 97205564
ethane;1-(4-hydroxypiperidin-1-yl)-1-phenylpropan-2-one
CID 143630259

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide?
The IUPAC name of 2-(3-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide (CID 84750146) is 2-(3-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide.
What is the SMILES notation for 2-(3-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide?
The canonical SMILES for 2-(3-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide is NC(=S)C(c1cccc(O)c1)N1CCC(O)CC1.
What is the InChIKey of 2-(3-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide?
The InChIKey is HLGYYKMGORZRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c14-13(18)12(9-2-1-3-11(17)8-9)15-6-4-10(16)5-7-15/h1-3,8,10,12,16-17H,4-7H2,(H2,14,18).
What are the key properties of 2-(3-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide?
2-(3-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide has a molecular weight of 266.37 g/mol, XLogP of 1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide is sourced from PubChem (CID 84750146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).