1-benzyl-3-piperidin-1-ylthiourea

C13H19N3S — CID 2477688

IUPAC1-benzyl-3-piperidin-1-ylthiourea
SMILESS=C(NCc1ccccc1)NN1CCCCC1
InChIInChI=1S/C13H19N3S/c17-13(15-16-9-5-2-6-10-16)14-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H2,14,15,17)
InChIKeyLIHCMPQAQBANLV-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.05
Rot. Bonds3

About 1-benzyl-3-piperidin-1-ylthiourea

1-benzyl-3-piperidin-1-ylthiourea (PubChem CID 2477688) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-benzyl-3-piperidin-1-ylthiourea.

Molecular Properties

Compound Name1-benzyl-3-piperidin-1-ylthiourea
PubChem CID2477688
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name1-benzyl-3-piperidin-1-ylthiourea
SMILESS=C(NCc1ccccc1)NN1CCCCC1
InChIInChI=1S/C13H19N3S/c17-13(15-16-9-5-2-6-10-16)14-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H2,14,15,17)
InChIKeyLIHCMPQAQBANLV-UHFFFAOYSA-N
XLogP2.05
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.05
H-Bond Donors ≤ 52
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 1-benzyl-3-piperidin-1-ylthiourea?
The IUPAC name of 1-benzyl-3-piperidin-1-ylthiourea (CID 2477688) is 1-benzyl-3-piperidin-1-ylthiourea.
What is the SMILES notation for 1-benzyl-3-piperidin-1-ylthiourea?
The canonical SMILES for 1-benzyl-3-piperidin-1-ylthiourea is S=C(NCc1ccccc1)NN1CCCCC1.
What is the InChIKey of 1-benzyl-3-piperidin-1-ylthiourea?
The InChIKey is LIHCMPQAQBANLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c17-13(15-16-9-5-2-6-10-16)14-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H2,14,15,17).
What are the key properties of 1-benzyl-3-piperidin-1-ylthiourea?
1-benzyl-3-piperidin-1-ylthiourea has a molecular weight of 249.38 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-piperidin-1-ylthiourea is sourced from PubChem (CID 2477688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).