2-(1,3-benzodioxol-5-yl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide

C14H18N2O3S — CID 84750159

IUPAC2-(1,3-benzodioxol-5-yl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide
SMILESNC(=S)C(c1ccc2c(c1)OCO2)N1CCC(O)CC1
InChIInChI=1S/C14H18N2O3S/c15-14(20)13(16-5-3-10(17)4-6-16)9-1-2-11-12(7-9)19-8-18-11/h1-2,7,10,13,17H,3-6,8H2,(H2,15,20)
InChIKeyHELUDQDCHSBOPD-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.20
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide

2-(1,3-benzodioxol-5-yl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide (PubChem CID 84750159) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide
PubChem CID84750159
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide
SMILESNC(=S)C(c1ccc2c(c1)OCO2)N1CCC(O)CC1
InChIInChI=1S/C14H18N2O3S/c15-14(20)13(16-5-3-10(17)4-6-16)9-1-2-11-12(7-9)19-8-18-11/h1-2,7,10,13,17H,3-6,8H2,(H2,15,20)
InChIKeyHELUDQDCHSBOPD-UHFFFAOYSA-N
XLogP1.20
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide
CID 84750146
2-(4-hydroxypiperidin-1-yl)-2-(3-methoxyphenyl)ethanethioamide
CID 84750141
[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-yl]methanamine
CID 55029462
1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one
CID 116860043
methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
CID 116860526
4-[1,3-benzodioxol-5-yl(methylamino)methyl]cyclohexan-1-ol
CID 116957005
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
1,3-benzodioxol-5-yl(cycloheptyl)methanol
CID 82929316
2-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)ethanethioamide
CID 84748959
1,3-benzodioxol-5-yl(oxan-4-yl)methanol
CID 63935647
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-ol
CID 82480573
1-[2-amino-2-(1,3-benzodioxol-5-yl)ethyl]piperidine-4-carboxamide
CID 16783727

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide (CID 84750159) is 2-(1,3-benzodioxol-5-yl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide is NC(=S)C(c1ccc2c(c1)OCO2)N1CCC(O)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide?
The InChIKey is HELUDQDCHSBOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c15-14(20)13(16-5-3-10(17)4-6-16)9-1-2-11-12(7-9)19-8-18-11/h1-2,7,10,13,17H,3-6,8H2,(H2,15,20).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide?
2-(1,3-benzodioxol-5-yl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide has a molecular weight of 294.38 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-(4-hydroxypiperidin-1-yl)ethanethioamide is sourced from PubChem (CID 84750159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).