1-(2-isothiocyanatophenyl)piperidine

C12H14N2S — CID 18952131

IUPAC1-(2-isothiocyanatophenyl)piperidine
SMILESS=C=Nc1ccccc1N1CCCCC1
InChIInChI=1S/C12H14N2S/c15-10-13-11-6-2-3-7-12(11)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2
InChIKeyCJMUPCHCOYBPLD-UHFFFAOYSA-N
MW218.33 g/mol
LogP3.41
Rot. Bonds2

About 1-(2-isothiocyanatophenyl)piperidine

1-(2-isothiocyanatophenyl)piperidine (PubChem CID 18952131) has the molecular formula C12H14N2S and a molecular weight of 218.33 g/mol. Its IUPAC name is 1-(2-isothiocyanatophenyl)piperidine.

Molecular Properties

Compound Name1-(2-isothiocyanatophenyl)piperidine
PubChem CID18952131
Molecular FormulaC12H14N2S
Molecular Weight218.33 g/mol
Exact Mass218.09
IUPAC Name1-(2-isothiocyanatophenyl)piperidine
SMILESS=C=Nc1ccccc1N1CCCCC1
InChIInChI=1S/C12H14N2S/c15-10-13-11-6-2-3-7-12(11)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2
InChIKeyCJMUPCHCOYBPLD-UHFFFAOYSA-N
XLogP3.41
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.33
LogP ≤ 53.41
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

2-[(2-piperidin-1-ylphenyl)iminomethyl]phenol
CID 2356386
methyl N'-(2-piperidin-1-ylphenyl)carbamimidothioate
CID 15746491
N'-(2-piperidin-1-ylphenyl)morpholine-4-carboximidamide
CID 15746476
(2-piperidin-1-ylphenyl)boronic acid
CID 4192666
1,3,3-trimethyl-N-(2-piperidin-1-ylphenyl)pyrrolidin-2-imine
CID 15746300
1-(1-methylbenzimidazol-2-yl)-N-(2-pyrrolidin-1-ylphenyl)methanimine
CID 58884452
1-[2-(1,2,4-triazol-4-yl)phenyl]piperidine
CID 50879631
1,3-dimethyl-N-(2-pyrrolidin-1-ylphenyl)piperidin-2-imine
CID 139692559
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
1-[2-(azepan-1-yl)phenyl]ethanamine
CID 10680362
(1R)-1-[2-(azocan-1-yl)phenyl]ethanamine
CID 28801549
methanamine;2-pyrrolidin-1-ylaniline
CID 143665772

Frequently Asked Questions

What is the IUPAC name of 1-(2-isothiocyanatophenyl)piperidine?
The IUPAC name of 1-(2-isothiocyanatophenyl)piperidine (CID 18952131) is 1-(2-isothiocyanatophenyl)piperidine.
What is the SMILES notation for 1-(2-isothiocyanatophenyl)piperidine?
The canonical SMILES for 1-(2-isothiocyanatophenyl)piperidine is S=C=Nc1ccccc1N1CCCCC1.
What is the InChIKey of 1-(2-isothiocyanatophenyl)piperidine?
The InChIKey is CJMUPCHCOYBPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c15-10-13-11-6-2-3-7-12(11)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2.
What are the key properties of 1-(2-isothiocyanatophenyl)piperidine?
1-(2-isothiocyanatophenyl)piperidine has a molecular weight of 218.33 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isothiocyanatophenyl)piperidine is sourced from PubChem (CID 18952131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).