1-benzyl-4-isothiocyanatopiperidine

C13H16N2S — CID 11806546

IUPAC1-benzyl-4-isothiocyanatopiperidine
SMILESS=C=NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C13H16N2S/c16-11-14-13-6-8-15(9-7-13)10-12-4-2-1-3-5-12/h1-5,13H,6-10H2
InChIKeyJFOUWVXAAZNJDB-UHFFFAOYSA-N
MW232.35 g/mol
LogP2.75
Rot. Bonds3

About 1-benzyl-4-isothiocyanatopiperidine

1-benzyl-4-isothiocyanatopiperidine (PubChem CID 11806546) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 1-benzyl-4-isothiocyanatopiperidine.

Molecular Properties

Compound Name1-benzyl-4-isothiocyanatopiperidine
PubChem CID11806546
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name1-benzyl-4-isothiocyanatopiperidine
SMILESS=C=NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C13H16N2S/c16-11-14-13-6-8-15(9-7-13)10-12-4-2-1-3-5-12/h1-5,13H,6-10H2
InChIKeyJFOUWVXAAZNJDB-UHFFFAOYSA-N
XLogP2.75
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-N,N-dicyclopropylpiperidin-4-amine
CID 11097616
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
(1-benzylpiperidin-4-yl)-dimethylazanium
CID 86306723
(1-benzylpiperidin-4-yl)methanethiol
CID 88901626
1-benzyl-4-cyclopropylpiperazine
CID 69195043
1-(1-benzylpiperidin-4-yl)azocane
CID 2846402
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
1-benzyl-4-phenylmethoxypiperidine
CID 15892976
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
1-benzylazepane
CID 10954328
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-isothiocyanatopiperidine?
The IUPAC name of 1-benzyl-4-isothiocyanatopiperidine (CID 11806546) is 1-benzyl-4-isothiocyanatopiperidine.
What is the SMILES notation for 1-benzyl-4-isothiocyanatopiperidine?
The canonical SMILES for 1-benzyl-4-isothiocyanatopiperidine is S=C=NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-isothiocyanatopiperidine?
The InChIKey is JFOUWVXAAZNJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c16-11-14-13-6-8-15(9-7-13)10-12-4-2-1-3-5-12/h1-5,13H,6-10H2.
What are the key properties of 1-benzyl-4-isothiocyanatopiperidine?
1-benzyl-4-isothiocyanatopiperidine has a molecular weight of 232.35 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-isothiocyanatopiperidine is sourced from PubChem (CID 11806546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).