3-benzyl-1-[2-(1-benzylpiperidin-4-yl)ethyl]-1-ethylthiourea

C24H33N3S — CID 10000790

IUPAC3-benzyl-1-[2-(1-benzylpiperidin-4-yl)ethyl]-1-ethylthiourea
SMILESCCN(CCC1CCN(Cc2ccccc2)CC1)C(=S)NCc1ccccc1
InChIInChI=1S/C24H33N3S/c1-2-27(24(28)25-19-22-9-5-3-6-10-22)18-15-21-13-16-26(17-14-21)20-23-11-7-4-8-12-23/h3-12,21H,2,13-20H2,1H3,(H,25,28)
InChIKeyGZVZQMHCYBAZBC-UHFFFAOYSA-N
MW395.62 g/mol
LogP4.69
Rot. Bonds8

About 3-benzyl-1-[2-(1-benzylpiperidin-4-yl)ethyl]-1-ethylthiourea

3-benzyl-1-[2-(1-benzylpiperidin-4-yl)ethyl]-1-ethylthiourea (PubChem CID 10000790) has the molecular formula C24H33N3S and a molecular weight of 395.62 g/mol. Its IUPAC name is 3-benzyl-1-[2-(1-benzylpiperidin-4-yl)ethyl]-1-ethylthiourea.

Molecular Properties

Compound Name3-benzyl-1-[2-(1-benzylpiperidin-4-yl)ethyl]-1-ethylthiourea
PubChem CID10000790
Molecular FormulaC24H33N3S
Molecular Weight395.62 g/mol
Exact Mass395.24
IUPAC Name3-benzyl-1-[2-(1-benzylpiperidin-4-yl)ethyl]-1-ethylthiourea
SMILESCCN(CCC1CCN(Cc2ccccc2)CC1)C(=S)NCc1ccccc1
InChIInChI=1S/C24H33N3S/c1-2-27(24(28)25-19-22-9-5-3-6-10-22)18-15-21-13-16-26(17-14-21)20-23-11-7-4-8-12-23/h3-12,21H,2,13-20H2,1H3,(H,25,28)
InChIKeyGZVZQMHCYBAZBC-UHFFFAOYSA-N
XLogP4.69
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.62
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-benzyl-1-[2-(1-benzylpiperidin-4-yl)ethyl]-1-ethylthiourea?
The IUPAC name of 3-benzyl-1-[2-(1-benzylpiperidin-4-yl)ethyl]-1-ethylthiourea (CID 10000790) is 3-benzyl-1-[2-(1-benzylpiperidin-4-yl)ethyl]-1-ethylthiourea.
What is the SMILES notation for 3-benzyl-1-[2-(1-benzylpiperidin-4-yl)ethyl]-1-ethylthiourea?
The canonical SMILES for 3-benzyl-1-[2-(1-benzylpiperidin-4-yl)ethyl]-1-ethylthiourea is CCN(CCC1CCN(Cc2ccccc2)CC1)C(=S)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-[2-(1-benzylpiperidin-4-yl)ethyl]-1-ethylthiourea?
The InChIKey is GZVZQMHCYBAZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3S/c1-2-27(24(28)25-19-22-9-5-3-6-10-22)18-15-21-13-16-26(17-14-21)20-23-11-7-4-8-12-23/h3-12,21H,2,13-20H2,1H3,(H,25,28).
What are the key properties of 3-benzyl-1-[2-(1-benzylpiperidin-4-yl)ethyl]-1-ethylthiourea?
3-benzyl-1-[2-(1-benzylpiperidin-4-yl)ethyl]-1-ethylthiourea has a molecular weight of 395.62 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[2-(1-benzylpiperidin-4-yl)ethyl]-1-ethylthiourea is sourced from PubChem (CID 10000790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).