N-ethyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbothioamide

C9H18N2O2S — CID 130914691

IUPACN-ethyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbothioamide
SMILESCCNC(=S)N1CCC(O)C(CO)C1
InChIInChI=1S/C9H18N2O2S/c1-2-10-9(14)11-4-3-8(13)7(5-11)6-12/h7-8,12-13H,2-6H2,1H3,(H,10,14)
InChIKeyAJDJGLJGPXVTEQ-UHFFFAOYSA-N
MW218.32 g/mol
LogP-0.44
Rot. Bonds2

About N-ethyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbothioamide

N-ethyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbothioamide (PubChem CID 130914691) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is N-ethyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbothioamide
PubChem CID130914691
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC NameN-ethyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbothioamide
SMILESCCNC(=S)N1CCC(O)C(CO)C1
InChIInChI=1S/C9H18N2O2S/c1-2-10-9(14)11-4-3-8(13)7(5-11)6-12/h7-8,12-13H,2-6H2,1H3,(H,10,14)
InChIKeyAJDJGLJGPXVTEQ-UHFFFAOYSA-N
XLogP-0.44
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 5-0.44
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

3-(hydroxymethyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide
CID 2958982
N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 2945357
N-ethyl-4-(2-hydroxyethyl)piperidine-1-carbothioamide
CID 57850772
4-(2-hydroxyethyl)-N-methylpiperidine-1-carbothioamide
CID 59581122
(3R)-N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 899605
(3S)-N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 899606
(3R)-3-(hydroxymethyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide
CID 1846107
(3S)-3-(hydroxymethyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide
CID 1846110
(3R)-N-cyclopropyl-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 1853515
(3S)-N-cyclopropyl-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 1853516
N-cyclopropyl-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 4888703
N-tert-butyl-4-(2-hydroxyethyl)piperidine-1-carbothioamide
CID 71501539

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbothioamide?
The IUPAC name of N-ethyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbothioamide (CID 130914691) is N-ethyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-ethyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbothioamide?
The canonical SMILES for N-ethyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbothioamide is CCNC(=S)N1CCC(O)C(CO)C1.
What is the InChIKey of N-ethyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbothioamide?
The InChIKey is AJDJGLJGPXVTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-2-10-9(14)11-4-3-8(13)7(5-11)6-12/h7-8,12-13H,2-6H2,1H3,(H,10,14).
What are the key properties of N-ethyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbothioamide?
N-ethyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbothioamide has a molecular weight of 218.32 g/mol, XLogP of -0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 130914691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).