5-[(1-ethylpiperidin-4-yl)-methylamino]pentanethioamide

C13H27N3S — CID 55004464

IUPAC5-[(1-ethylpiperidin-4-yl)-methylamino]pentanethioamide
SMILESCCN1CCC(N(C)CCCCC(N)=S)CC1
InChIInChI=1S/C13H27N3S/c1-3-16-10-7-12(8-11-16)15(2)9-5-4-6-13(14)17/h12H,3-11H2,1-2H3,(H2,14,17)
InChIKeyXDYDJMKAMGALJK-UHFFFAOYSA-N
MW257.45 g/mol
LogP1.86
Rot. Bonds7

About 5-[(1-ethylpiperidin-4-yl)-methylamino]pentanethioamide

5-[(1-ethylpiperidin-4-yl)-methylamino]pentanethioamide (PubChem CID 55004464) has the molecular formula C13H27N3S and a molecular weight of 257.45 g/mol. Its IUPAC name is 5-[(1-ethylpiperidin-4-yl)-methylamino]pentanethioamide.

Molecular Properties

Compound Name5-[(1-ethylpiperidin-4-yl)-methylamino]pentanethioamide
PubChem CID55004464
Molecular FormulaC13H27N3S
Molecular Weight257.45 g/mol
Exact Mass257.19
IUPAC Name5-[(1-ethylpiperidin-4-yl)-methylamino]pentanethioamide
SMILESCCN1CCC(N(C)CCCCC(N)=S)CC1
InChIInChI=1S/C13H27N3S/c1-3-16-10-7-12(8-11-16)15(2)9-5-4-6-13(14)17/h12H,3-11H2,1-2H3,(H2,14,17)
InChIKeyXDYDJMKAMGALJK-UHFFFAOYSA-N
XLogP1.86
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.45
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(1-ethylpiperidin-4-yl)-methylamino]pentanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethylpiperidin-4-yl)-methylamino]pentanethioamide?
The IUPAC name of 5-[(1-ethylpiperidin-4-yl)-methylamino]pentanethioamide (CID 55004464) is 5-[(1-ethylpiperidin-4-yl)-methylamino]pentanethioamide.
What is the SMILES notation for 5-[(1-ethylpiperidin-4-yl)-methylamino]pentanethioamide?
The canonical SMILES for 5-[(1-ethylpiperidin-4-yl)-methylamino]pentanethioamide is CCN1CCC(N(C)CCCCC(N)=S)CC1.
What is the InChIKey of 5-[(1-ethylpiperidin-4-yl)-methylamino]pentanethioamide?
The InChIKey is XDYDJMKAMGALJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S/c1-3-16-10-7-12(8-11-16)15(2)9-5-4-6-13(14)17/h12H,3-11H2,1-2H3,(H2,14,17).
What are the key properties of 5-[(1-ethylpiperidin-4-yl)-methylamino]pentanethioamide?
5-[(1-ethylpiperidin-4-yl)-methylamino]pentanethioamide has a molecular weight of 257.45 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethylpiperidin-4-yl)-methylamino]pentanethioamide is sourced from PubChem (CID 55004464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).