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

C12H23N3OS — CID 55250007

IUPACN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-methylbutanamide
SMILESCCC(C)C(=O)NC1CCN(CC(N)=S)CC1
InChIInChI=1S/C12H23N3OS/c1-3-9(2)12(16)14-10-4-6-15(7-5-10)8-11(13)17/h9-10H,3-8H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeyHJJDVTWSTVJLKG-UHFFFAOYSA-N
MW257.40 g/mol
LogP0.90
Rot. Bonds5

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

N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-methylbutanamide (PubChem CID 55250007) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-methylbutanamide
PubChem CID55250007
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC NameN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-methylbutanamide
SMILESCCC(C)C(=O)NC1CCN(CC(N)=S)CC1
InChIInChI=1S/C12H23N3OS/c1-3-9(2)12(16)14-10-4-6-15(7-5-10)8-11(13)17/h9-10H,3-8H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeyHJJDVTWSTVJLKG-UHFFFAOYSA-N
XLogP0.90
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 50.90
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-methylbutanamide?
The IUPAC name of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-methylbutanamide (CID 55250007) is N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-methylbutanamide.
What is the SMILES notation for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-methylbutanamide?
The canonical SMILES for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-methylbutanamide is CCC(C)C(=O)NC1CCN(CC(N)=S)CC1.
What is the InChIKey of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-methylbutanamide?
The InChIKey is HJJDVTWSTVJLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-3-9(2)12(16)14-10-4-6-15(7-5-10)8-11(13)17/h9-10H,3-8H2,1-2H3,(H2,13,17)(H,14,16).
What are the key properties of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-methylbutanamide?
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-methylbutanamide has a molecular weight of 257.40 g/mol, XLogP of 0.90, 5 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-methylbutanamide is sourced from PubChem (CID 55250007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).