2-(3-ethylpiperidin-1-yl)quinoline-4-carbothioamide

C17H21N3S — CID 63885900

IUPAC2-(3-ethylpiperidin-1-yl)quinoline-4-carbothioamide
SMILESCCC1CCCN(c2cc(C(N)=S)c3ccccc3n2)C1
InChIInChI=1S/C17H21N3S/c1-2-12-6-5-9-20(11-12)16-10-14(17(18)21)13-7-3-4-8-15(13)19-16/h3-4,7-8,10,12H,2,5-6,9,11H2,1H3,(H2,18,21)
InChIKeySVTVGVDOWKQITL-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.50
Rot. Bonds3

About 2-(3-ethylpiperidin-1-yl)quinoline-4-carbothioamide

2-(3-ethylpiperidin-1-yl)quinoline-4-carbothioamide (PubChem CID 63885900) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-(3-ethylpiperidin-1-yl)quinoline-4-carbothioamide.

Molecular Properties

Compound Name2-(3-ethylpiperidin-1-yl)quinoline-4-carbothioamide
PubChem CID63885900
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name2-(3-ethylpiperidin-1-yl)quinoline-4-carbothioamide
SMILESCCC1CCCN(c2cc(C(N)=S)c3ccccc3n2)C1
InChIInChI=1S/C17H21N3S/c1-2-12-6-5-9-20(11-12)16-10-14(17(18)21)13-7-3-4-8-15(13)19-16/h3-4,7-8,10,12H,2,5-6,9,11H2,1H3,(H2,18,21)
InChIKeySVTVGVDOWKQITL-UHFFFAOYSA-N
XLogP3.50
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxypiperidin-1-yl)quinoline-4-carbothioamide
CID 63885913
2-(3,4-dimethylpiperazin-1-yl)quinoline-4-carbothioamide
CID 63884948
[1-[4-(hydroxymethyl)quinolin-2-yl]piperidin-3-yl]methanol
CID 61252810
2-[(3S)-3-hydroxypiperidin-1-yl]quinoline-4-carboxamide
CID 94022780
4-(3-ethylpiperidin-1-yl)-2-phenylquinoline
CID 90687074
2-chloro-4-(3-ethylpiperidin-1-yl)quinazoline
CID 62478018
2-piperidin-1-ylquinoline-4-carboxamide
CID 22481833
4-(3-ethylpiperidin-1-yl)quinoline-3-carboxylic acid
CID 61340983
[(3S)-1-quinoxalin-2-ylpiperidin-3-yl]methanol
CID 33370711
2-(3-ethylpiperidin-1-yl)-4-methoxybenzenecarbothioamide
CID 81305566
[2-(4-ethylpiperidin-1-yl)quinolin-4-yl]methanamine
CID 62285192
2-[3-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-4-carbothioamide
CID 114767266

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylpiperidin-1-yl)quinoline-4-carbothioamide?
The IUPAC name of 2-(3-ethylpiperidin-1-yl)quinoline-4-carbothioamide (CID 63885900) is 2-(3-ethylpiperidin-1-yl)quinoline-4-carbothioamide.
What is the SMILES notation for 2-(3-ethylpiperidin-1-yl)quinoline-4-carbothioamide?
The canonical SMILES for 2-(3-ethylpiperidin-1-yl)quinoline-4-carbothioamide is CCC1CCCN(c2cc(C(N)=S)c3ccccc3n2)C1.
What is the InChIKey of 2-(3-ethylpiperidin-1-yl)quinoline-4-carbothioamide?
The InChIKey is SVTVGVDOWKQITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-2-12-6-5-9-20(11-12)16-10-14(17(18)21)13-7-3-4-8-15(13)19-16/h3-4,7-8,10,12H,2,5-6,9,11H2,1H3,(H2,18,21).
What are the key properties of 2-(3-ethylpiperidin-1-yl)quinoline-4-carbothioamide?
2-(3-ethylpiperidin-1-yl)quinoline-4-carbothioamide has a molecular weight of 299.44 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylpiperidin-1-yl)quinoline-4-carbothioamide is sourced from PubChem (CID 63885900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).