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

C20H26N4S — CID 3073135

IUPAC1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-2-ylthiourea
SMILESS=C(NCCC1CCN(Cc2ccccc2)CC1)Nc1ccccn1
InChIInChI=1S/C20H26N4S/c25-20(23-19-8-4-5-12-21-19)22-13-9-17-10-14-24(15-11-17)16-18-6-2-1-3-7-18/h1-8,12,17H,9-11,13-16H2,(H2,21,22,23,25)
InChIKeyYHTARKSWJCMIGT-UHFFFAOYSA-N
MW354.52 g/mol
LogP3.67
Rot. Bonds6

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

1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-2-ylthiourea (PubChem CID 3073135) 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-2-ylthiourea.

Molecular Properties

Compound Name1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-2-ylthiourea
PubChem CID3073135
Molecular FormulaC20H26N4S
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC Name1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-2-ylthiourea
SMILESS=C(NCCC1CCN(Cc2ccccc2)CC1)Nc1ccccn1
InChIInChI=1S/C20H26N4S/c25-20(23-19-8-4-5-12-21-19)22-13-9-17-10-14-24(15-11-17)16-18-6-2-1-3-7-18/h1-8,12,17H,9-11,13-16H2,(H2,21,22,23,25)
InChIKeyYHTARKSWJCMIGT-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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-2-ylthiourea?
The IUPAC name of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-2-ylthiourea (CID 3073135) is 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-2-ylthiourea.
What is the SMILES notation for 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-2-ylthiourea?
The canonical SMILES for 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-2-ylthiourea is S=C(NCCC1CCN(Cc2ccccc2)CC1)Nc1ccccn1.
What is the InChIKey of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-2-ylthiourea?
The InChIKey is YHTARKSWJCMIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4S/c25-20(23-19-8-4-5-12-21-19)22-13-9-17-10-14-24(15-11-17)16-18-6-2-1-3-7-18/h1-8,12,17H,9-11,13-16H2,(H2,21,22,23,25).
What are the key properties of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-2-ylthiourea?
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-2-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-2-ylthiourea is sourced from PubChem (CID 3073135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).