2-(4-hydroxypiperidin-1-yl)-2-(1H-indol-3-yl)ethanethioamide

C15H19N3OS — CID 84750157

IUPAC2-(4-hydroxypiperidin-1-yl)-2-(1H-indol-3-yl)ethanethioamide
SMILESNC(=S)C(c1c[nH]c2ccccc12)N1CCC(O)CC1
InChIInChI=1S/C15H19N3OS/c16-15(20)14(18-7-5-10(19)6-8-18)12-9-17-13-4-2-1-3-11(12)13/h1-4,9-10,14,17,19H,5-8H2,(H2,16,20)
InChIKeyZIAVXYAPTWRROJ-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.95
Rot. Bonds3

About 2-(4-hydroxypiperidin-1-yl)-2-(1H-indol-3-yl)ethanethioamide

2-(4-hydroxypiperidin-1-yl)-2-(1H-indol-3-yl)ethanethioamide (PubChem CID 84750157) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-2-(1H-indol-3-yl)ethanethioamide.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-2-(1H-indol-3-yl)ethanethioamide
PubChem CID84750157
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name2-(4-hydroxypiperidin-1-yl)-2-(1H-indol-3-yl)ethanethioamide
SMILESNC(=S)C(c1c[nH]c2ccccc12)N1CCC(O)CC1
InChIInChI=1S/C15H19N3OS/c16-15(20)14(18-7-5-10(19)6-8-18)12-9-17-13-4-2-1-3-11(12)13/h1-4,9-10,14,17,19H,5-8H2,(H2,16,20)
InChIKeyZIAVXYAPTWRROJ-UHFFFAOYSA-N
XLogP1.95
TPSA65.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid
CID 42649452
(2S)-2-(4-hydroxypiperidin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 34134673
1-[(2R)-2-hydroxy-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 944689
2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 42653100
3-[cyclohexyl(pyrrolidin-1-yl)methyl]-1H-indole
CID 110453205
(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29136000
2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 42652402
(2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29140242
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
(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 107217230
3-[(R)-cyclobutyl(piperazin-1-yl)methyl]-1H-indole;dihydrochloride
CID 171285009

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-2-(1H-indol-3-yl)ethanethioamide?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-2-(1H-indol-3-yl)ethanethioamide (CID 84750157) is 2-(4-hydroxypiperidin-1-yl)-2-(1H-indol-3-yl)ethanethioamide.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-2-(1H-indol-3-yl)ethanethioamide?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-2-(1H-indol-3-yl)ethanethioamide is NC(=S)C(c1c[nH]c2ccccc12)N1CCC(O)CC1.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-2-(1H-indol-3-yl)ethanethioamide?
The InChIKey is ZIAVXYAPTWRROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c16-15(20)14(18-7-5-10(19)6-8-18)12-9-17-13-4-2-1-3-11(12)13/h1-4,9-10,14,17,19H,5-8H2,(H2,16,20).
What are the key properties of 2-(4-hydroxypiperidin-1-yl)-2-(1H-indol-3-yl)ethanethioamide?
2-(4-hydroxypiperidin-1-yl)-2-(1H-indol-3-yl)ethanethioamide has a molecular weight of 289.40 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypiperidin-1-yl)-2-(1H-indol-3-yl)ethanethioamide is sourced from PubChem (CID 84750157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).