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

C20H26N4S — CID 10066740

IUPAC1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-4-ylthiourea
SMILESS=C(NCCC1CCN(Cc2ccccc2)CC1)Nc1ccncc1
InChIInChI=1S/C20H26N4S/c25-20(23-19-7-11-21-12-8-19)22-13-6-17-9-14-24(15-10-17)16-18-4-2-1-3-5-18/h1-5,7-8,11-12,17H,6,9-10,13-16H2,(H2,21,22,23,25)
InChIKeyGITAFWBOPFYZDK-UHFFFAOYSA-N
MW354.52 g/mol
LogP3.67
Rot. Bonds6

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

1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-4-ylthiourea (PubChem CID 10066740) 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-4-ylthiourea.

Molecular Properties

Compound Name1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-4-ylthiourea
PubChem CID10066740
Molecular FormulaC20H26N4S
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC Name1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-4-ylthiourea
SMILESS=C(NCCC1CCN(Cc2ccccc2)CC1)Nc1ccncc1
InChIInChI=1S/C20H26N4S/c25-20(23-19-7-11-21-12-8-19)22-13-6-17-9-14-24(15-10-17)16-18-4-2-1-3-5-18/h1-5,7-8,11-12,17H,6,9-10,13-16H2,(H2,21,22,23,25)
InChIKeyGITAFWBOPFYZDK-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-3-ylthiourea
CID 10316141
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-fluorophenyl)thiourea
CID 10044752
3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 11646798
1-(2-phenylethyl)-3-pyridin-4-ylthiourea
CID 19655618
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-phenyl-2-propylguanidine
CID 11740410
N-benzyl-2-(1-benzylpiperidin-4-yl)ethanamine;hydrochloride
CID 14096838
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-methylpyrazol-3-yl)urea
CID 72935999
4-N-phenyl-1-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzene-1,4-dicarboxamide
CID 167930415
ethyl 3-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]pyrazine-2-carboxylate
CID 14553408
N-benzyl-3-[[4-[3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propyl]piperidin-1-yl]methyl]benzamide
CID 10186514
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenoxybenzamide
CID 14851781
N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-4,4,4-trifluorobutanamide
CID 124758221

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-4-ylthiourea?
The IUPAC name of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-4-ylthiourea (CID 10066740) is 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-4-ylthiourea.
What is the SMILES notation for 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-4-ylthiourea?
The canonical SMILES for 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-4-ylthiourea is S=C(NCCC1CCN(Cc2ccccc2)CC1)Nc1ccncc1.
What is the InChIKey of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-4-ylthiourea?
The InChIKey is GITAFWBOPFYZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4S/c25-20(23-19-7-11-21-12-8-19)22-13-6-17-9-14-24(15-10-17)16-18-4-2-1-3-5-18/h1-5,7-8,11-12,17H,6,9-10,13-16H2,(H2,21,22,23,25).
What are the key properties of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-4-ylthiourea?
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-4-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-4-ylthiourea is sourced from PubChem (CID 10066740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).