(2S)-N-(4-ethoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide

C19H23N3OS — CID 6940050

IUPAC(2S)-N-(4-ethoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCCC[C@H]2c2cccnc2)cc1
InChIInChI=1S/C19H23N3OS/c1-2-23-17-10-8-16(9-11-17)21-19(24)22-13-4-3-7-18(22)15-6-5-12-20-14-15/h5-6,8-12,14,18H,2-4,7,13H2,1H3,(H,21,24)/t18-/m0/s1
InChIKeyFXRBJXSYHUBYJP-SFHVURJKSA-N
MW341.48 g/mol
LogP4.40
Rot. Bonds4

About (2S)-N-(4-ethoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide

(2S)-N-(4-ethoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide (PubChem CID 6940050) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is (2S)-N-(4-ethoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name(2S)-N-(4-ethoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide
PubChem CID6940050
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name(2S)-N-(4-ethoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCCC[C@H]2c2cccnc2)cc1
InChIInChI=1S/C19H23N3OS/c1-2-23-17-10-8-16(9-11-17)21-19(24)22-13-4-3-7-18(22)15-6-5-12-20-14-15/h5-6,8-12,14,18H,2-4,7,13H2,1H3,(H,21,24)/t18-/m0/s1
InChIKeyFXRBJXSYHUBYJP-SFHVURJKSA-N
XLogP4.40
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.40
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

3,5-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide
CID 3808385
1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one
CID 3046833
N-(4-ethoxyphenyl)-2-oxo-2-(2-phenylpyrrolidin-1-yl)acetamide
CID 60551873
N-(4-ethoxyphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 53096328
2-ethoxy-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 40774857
2-pyridin-3-ylpiperidine-1-carboxylic acid
CID 67067085
(2R)-N-(4-ethoxyphenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 51855796
N-(4-methoxybenzoyl)-2-pyridin-3-ylpiperidine-1-carboxamide
CID 23738906
1-[(4-ethoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61182203
4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butanoic acid;hydrochloride
CID 52993705
(2S)-N-(4-ethoxyphenyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51855939
(2R,6S)-N-(4-ethoxyphenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 971234

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-ethoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide?
The IUPAC name of (2S)-N-(4-ethoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide (CID 6940050) is (2S)-N-(4-ethoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide.
What is the SMILES notation for (2S)-N-(4-ethoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide?
The canonical SMILES for (2S)-N-(4-ethoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide is CCOc1ccc(NC(=S)N2CCCC[C@H]2c2cccnc2)cc1.
What is the InChIKey of (2S)-N-(4-ethoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide?
The InChIKey is FXRBJXSYHUBYJP-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-2-23-17-10-8-16(9-11-17)21-19(24)22-13-4-3-7-18(22)15-6-5-12-20-14-15/h5-6,8-12,14,18H,2-4,7,13H2,1H3,(H,21,24)/t18-/m0/s1.
What are the key properties of (2S)-N-(4-ethoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide?
(2S)-N-(4-ethoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide has a molecular weight of 341.48 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-ethoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide is sourced from PubChem (CID 6940050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).