N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-ethylbutanamide

C13H25N3OS — CID 55247494

IUPACN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NC1CCN(CC(N)=S)CC1
InChIInChI=1S/C13H25N3OS/c1-3-10(4-2)13(17)15-11-5-7-16(8-6-11)9-12(14)18/h10-11H,3-9H2,1-2H3,(H2,14,18)(H,15,17)
InChIKeyNLZVNCDHWICGRI-UHFFFAOYSA-N
MW271.43 g/mol
LogP1.29
Rot. Bonds6

About N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-ethylbutanamide

N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-ethylbutanamide (PubChem CID 55247494) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-ethylbutanamide
PubChem CID55247494
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC NameN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NC1CCN(CC(N)=S)CC1
InChIInChI=1S/C13H25N3OS/c1-3-10(4-2)13(17)15-11-5-7-16(8-6-11)9-12(14)18/h10-11H,3-9H2,1-2H3,(H2,14,18)(H,15,17)
InChIKeyNLZVNCDHWICGRI-UHFFFAOYSA-N
XLogP1.29
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-ethylbutanamide?
The IUPAC name of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-ethylbutanamide (CID 55247494) is N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-ethylbutanamide.
What is the SMILES notation for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-ethylbutanamide?
The canonical SMILES for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-ethylbutanamide is CCC(CC)C(=O)NC1CCN(CC(N)=S)CC1.
What is the InChIKey of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-ethylbutanamide?
The InChIKey is NLZVNCDHWICGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-3-10(4-2)13(17)15-11-5-7-16(8-6-11)9-12(14)18/h10-11H,3-9H2,1-2H3,(H2,14,18)(H,15,17).
What are the key properties of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-ethylbutanamide?
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-ethylbutanamide has a molecular weight of 271.43 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-ethylbutanamide is sourced from PubChem (CID 55247494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).