3-[(2-oxo-2-piperidin-1-ylethyl)-propan-2-ylamino]propanethioamide

C13H25N3OS — CID 54998351

IUPAC3-[(2-oxo-2-piperidin-1-ylethyl)-propan-2-ylamino]propanethioamide
SMILESCC(C)N(CCC(N)=S)CC(=O)N1CCCCC1
InChIInChI=1S/C13H25N3OS/c1-11(2)16(9-6-12(14)18)10-13(17)15-7-4-3-5-8-15/h11H,3-10H2,1-2H3,(H2,14,18)
InChIKeyLCYFWTCTYIVEAQ-UHFFFAOYSA-N
MW271.43 g/mol
LogP1.39
Rot. Bonds6

About 3-[(2-oxo-2-piperidin-1-ylethyl)-propan-2-ylamino]propanethioamide

3-[(2-oxo-2-piperidin-1-ylethyl)-propan-2-ylamino]propanethioamide (PubChem CID 54998351) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 3-[(2-oxo-2-piperidin-1-ylethyl)-propan-2-ylamino]propanethioamide.

Molecular Properties

Compound Name3-[(2-oxo-2-piperidin-1-ylethyl)-propan-2-ylamino]propanethioamide
PubChem CID54998351
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name3-[(2-oxo-2-piperidin-1-ylethyl)-propan-2-ylamino]propanethioamide
SMILESCC(C)N(CCC(N)=S)CC(=O)N1CCCCC1
InChIInChI=1S/C13H25N3OS/c1-11(2)16(9-6-12(14)18)10-13(17)15-7-4-3-5-8-15/h11H,3-10H2,1-2H3,(H2,14,18)
InChIKeyLCYFWTCTYIVEAQ-UHFFFAOYSA-N
XLogP1.39
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 51.39
H-Bond Donors ≤ 51
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 3-[(2-oxo-2-piperidin-1-ylethyl)-propan-2-ylamino]propanethioamide?
The IUPAC name of 3-[(2-oxo-2-piperidin-1-ylethyl)-propan-2-ylamino]propanethioamide (CID 54998351) is 3-[(2-oxo-2-piperidin-1-ylethyl)-propan-2-ylamino]propanethioamide.
What is the SMILES notation for 3-[(2-oxo-2-piperidin-1-ylethyl)-propan-2-ylamino]propanethioamide?
The canonical SMILES for 3-[(2-oxo-2-piperidin-1-ylethyl)-propan-2-ylamino]propanethioamide is CC(C)N(CCC(N)=S)CC(=O)N1CCCCC1.
What is the InChIKey of 3-[(2-oxo-2-piperidin-1-ylethyl)-propan-2-ylamino]propanethioamide?
The InChIKey is LCYFWTCTYIVEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-11(2)16(9-6-12(14)18)10-13(17)15-7-4-3-5-8-15/h11H,3-10H2,1-2H3,(H2,14,18).
What are the key properties of 3-[(2-oxo-2-piperidin-1-ylethyl)-propan-2-ylamino]propanethioamide?
3-[(2-oxo-2-piperidin-1-ylethyl)-propan-2-ylamino]propanethioamide has a molecular weight of 271.43 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxo-2-piperidin-1-ylethyl)-propan-2-ylamino]propanethioamide is sourced from PubChem (CID 54998351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).