N-[(E)-1-pyridin-2-ylethylideneamino]piperidine-1-carbothioamide

C13H18N4S — CID 5484390

IUPACN-[(E)-1-pyridin-2-ylethylideneamino]piperidine-1-carbothioamide
SMILESC/C(=N\NC(=S)N1CCCCC1)c1ccccn1
InChIInChI=1S/C13H18N4S/c1-11(12-7-3-4-8-14-12)15-16-13(18)17-9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,16,18)/b15-11+
InChIKeyJLQJXIRORURHRB-RVDMUPIBSA-N
MW262.38 g/mol
LogP2.17
Rot. Bonds2

About N-[(E)-1-pyridin-2-ylethylideneamino]piperidine-1-carbothioamide

N-[(E)-1-pyridin-2-ylethylideneamino]piperidine-1-carbothioamide (PubChem CID 5484390) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is N-[(E)-1-pyridin-2-ylethylideneamino]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(E)-1-pyridin-2-ylethylideneamino]piperidine-1-carbothioamide
PubChem CID5484390
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC NameN-[(E)-1-pyridin-2-ylethylideneamino]piperidine-1-carbothioamide
SMILESC/C(=N\NC(=S)N1CCCCC1)c1ccccn1
InChIInChI=1S/C13H18N4S/c1-11(12-7-3-4-8-14-12)15-16-13(18)17-9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,16,18)/b15-11+
InChIKeyJLQJXIRORURHRB-RVDMUPIBSA-N
XLogP2.17
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-pyridin-2-ylethylideneamino]piperidine-1-carbothioamide?
The IUPAC name of N-[(E)-1-pyridin-2-ylethylideneamino]piperidine-1-carbothioamide (CID 5484390) is N-[(E)-1-pyridin-2-ylethylideneamino]piperidine-1-carbothioamide.
What is the SMILES notation for N-[(E)-1-pyridin-2-ylethylideneamino]piperidine-1-carbothioamide?
The canonical SMILES for N-[(E)-1-pyridin-2-ylethylideneamino]piperidine-1-carbothioamide is C/C(=N\NC(=S)N1CCCCC1)c1ccccn1.
What is the InChIKey of N-[(E)-1-pyridin-2-ylethylideneamino]piperidine-1-carbothioamide?
The InChIKey is JLQJXIRORURHRB-RVDMUPIBSA-N. The full InChI is InChI=1S/C13H18N4S/c1-11(12-7-3-4-8-14-12)15-16-13(18)17-9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,16,18)/b15-11+.
What are the key properties of N-[(E)-1-pyridin-2-ylethylideneamino]piperidine-1-carbothioamide?
N-[(E)-1-pyridin-2-ylethylideneamino]piperidine-1-carbothioamide has a molecular weight of 262.38 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-pyridin-2-ylethylideneamino]piperidine-1-carbothioamide is sourced from PubChem (CID 5484390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).