2-(1-benzylpiperidin-2-yl)ethanethioamide

C14H20N2S — CID 18940971

IUPAC2-(1-benzylpiperidin-2-yl)ethanethioamide
SMILESNC(=S)CC1CCCCN1Cc1ccccc1
InChIInChI=1S/C14H20N2S/c15-14(17)10-13-8-4-5-9-16(13)11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H2,15,17)
InChIKeyIQBRJCJNAYVTFX-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.72
Rot. Bonds4

About 2-(1-benzylpiperidin-2-yl)ethanethioamide

2-(1-benzylpiperidin-2-yl)ethanethioamide (PubChem CID 18940971) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-2-yl)ethanethioamide.

Molecular Properties

Compound Name2-(1-benzylpiperidin-2-yl)ethanethioamide
PubChem CID18940971
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name2-(1-benzylpiperidin-2-yl)ethanethioamide
SMILESNC(=S)CC1CCCCN1Cc1ccccc1
InChIInChI=1S/C14H20N2S/c15-14(17)10-13-8-4-5-9-16(13)11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H2,15,17)
InChIKeyIQBRJCJNAYVTFX-UHFFFAOYSA-N
XLogP2.72
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-benzylpiperidin-2-yl)methylhydrazine
CID 53402111
1-benzyl-2-(2-chloroethyl)piperidine
CID 18473722
(2R)-1-benzyl-2-(bromomethyl)piperidine;hydrochloride
CID 67264853
(2S)-1-benzyl-2-propylpiperidine
CID 71407726
3-(1-benzylazepan-2-yl)propan-1-amine
CID 83488248
2-(1-benzylpyrrolidin-2-yl)-1-phenylethanone
CID 122375252
[(2S)-1-benzylpyrrolidin-2-yl]methanamine;hydrochloride
CID 22856183
2-[1-[(3-chlorophenyl)methyl]piperidin-2-yl]acetamide
CID 69347873
(2R)-1-benzylpiperidin-2-amine
CID 97050484
(2R)-1-benzyl-2-(3-bromopropyl)piperidine
CID 97161904
1-benzyl-2-(3-iodopropyl)piperidine
CID 71648959
3-[(2R)-1-benzylpiperidin-2-yl]propane-1-thiol
CID 97169944

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-2-yl)ethanethioamide?
The IUPAC name of 2-(1-benzylpiperidin-2-yl)ethanethioamide (CID 18940971) is 2-(1-benzylpiperidin-2-yl)ethanethioamide.
What is the SMILES notation for 2-(1-benzylpiperidin-2-yl)ethanethioamide?
The canonical SMILES for 2-(1-benzylpiperidin-2-yl)ethanethioamide is NC(=S)CC1CCCCN1Cc1ccccc1.
What is the InChIKey of 2-(1-benzylpiperidin-2-yl)ethanethioamide?
The InChIKey is IQBRJCJNAYVTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c15-14(17)10-13-8-4-5-9-16(13)11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H2,15,17).
What are the key properties of 2-(1-benzylpiperidin-2-yl)ethanethioamide?
2-(1-benzylpiperidin-2-yl)ethanethioamide has a molecular weight of 248.39 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpiperidin-2-yl)ethanethioamide is sourced from PubChem (CID 18940971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).