1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-3-ylthiourea

C20H26N4S — CID 10316141

IUPAC1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-3-ylthiourea
SMILESS=C(NCCC1CCN(Cc2ccccc2)CC1)Nc1cccnc1
InChIInChI=1S/C20H26N4S/c25-20(23-19-7-4-11-21-15-19)22-12-8-17-9-13-24(14-10-17)16-18-5-2-1-3-6-18/h1-7,11,15,17H,8-10,12-14,16H2,(H2,22,23,25)
InChIKeyWNJGNJZDJJHNOK-UHFFFAOYSA-N
MW354.52 g/mol
LogP3.67
Rot. Bonds6

About 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-3-ylthiourea

1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-3-ylthiourea (PubChem CID 10316141) has the molecular formula C20H26N4S and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-3-ylthiourea
PubChem CID10316141
Molecular FormulaC20H26N4S
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC Name1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-3-ylthiourea
SMILESS=C(NCCC1CCN(Cc2ccccc2)CC1)Nc1cccnc1
InChIInChI=1S/C20H26N4S/c25-20(23-19-7-4-11-21-15-19)22-12-8-17-9-13-24(14-10-17)16-18-5-2-1-3-6-18/h1-7,11,15,17H,8-10,12-14,16H2,(H2,22,23,25)
InChIKeyWNJGNJZDJJHNOK-UHFFFAOYSA-N
XLogP3.67
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-4-ylthiourea
CID 10066740
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-fluorophenyl)thiourea
CID 10044752
1-(2-hydroxyethyl)-3-pyridin-3-ylthiourea
CID 21497182
1-(2-morpholin-4-ylethyl)-3-pyridin-3-ylthiourea
CID 18286603
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-phenyl-2-propylguanidine
CID 11740410
N-benzyl-2-(1-benzylpiperidin-4-yl)ethanamine;hydrochloride
CID 14096838
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-phenylpyridine-3-carboxamide
CID 23223142
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-methylpyrazol-3-yl)urea
CID 72935999
(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxy-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 155881522
2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanamine;hydrochloride
CID 17245035
1-benzyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3404052
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenoxybenzamide
CID 14851781

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-3-ylthiourea (CID 10316141) is 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-3-ylthiourea is S=C(NCCC1CCN(Cc2ccccc2)CC1)Nc1cccnc1.
What is the InChIKey of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-3-ylthiourea?
The InChIKey is WNJGNJZDJJHNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4S/c25-20(23-19-7-4-11-21-15-19)22-12-8-17-9-13-24(14-10-17)16-18-5-2-1-3-6-18/h1-7,11,15,17H,8-10,12-14,16H2,(H2,22,23,25).
What are the key properties of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-3-ylthiourea?
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-3-ylthiourea has a molecular weight of 354.52 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 10316141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).