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

C14H27N3OS — CID 54998100

IUPAC3-[(1-oxo-1-piperidin-1-ylpropan-2-yl)-propan-2-ylamino]propanethioamide
SMILESCC(C)N(CCC(N)=S)C(C)C(=O)N1CCCCC1
InChIInChI=1S/C14H27N3OS/c1-11(2)17(10-7-13(15)19)12(3)14(18)16-8-5-4-6-9-16/h11-12H,4-10H2,1-3H3,(H2,15,19)
InChIKeyKAHCDWFAPHZQCM-UHFFFAOYSA-N
MW285.46 g/mol
LogP1.77
Rot. Bonds6

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

3-[(1-oxo-1-piperidin-1-ylpropan-2-yl)-propan-2-ylamino]propanethioamide (PubChem CID 54998100) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is 3-[(1-oxo-1-piperidin-1-ylpropan-2-yl)-propan-2-ylamino]propanethioamide.

Molecular Properties

Compound Name3-[(1-oxo-1-piperidin-1-ylpropan-2-yl)-propan-2-ylamino]propanethioamide
PubChem CID54998100
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC Name3-[(1-oxo-1-piperidin-1-ylpropan-2-yl)-propan-2-ylamino]propanethioamide
SMILESCC(C)N(CCC(N)=S)C(C)C(=O)N1CCCCC1
InChIInChI=1S/C14H27N3OS/c1-11(2)17(10-7-13(15)19)12(3)14(18)16-8-5-4-6-9-16/h11-12H,4-10H2,1-3H3,(H2,15,19)
InChIKeyKAHCDWFAPHZQCM-UHFFFAOYSA-N
XLogP1.77
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 51.77
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-[(1-oxo-1-piperidin-1-ylpropan-2-yl)-propan-2-ylamino]propanethioamide?
The IUPAC name of 3-[(1-oxo-1-piperidin-1-ylpropan-2-yl)-propan-2-ylamino]propanethioamide (CID 54998100) is 3-[(1-oxo-1-piperidin-1-ylpropan-2-yl)-propan-2-ylamino]propanethioamide.
What is the SMILES notation for 3-[(1-oxo-1-piperidin-1-ylpropan-2-yl)-propan-2-ylamino]propanethioamide?
The canonical SMILES for 3-[(1-oxo-1-piperidin-1-ylpropan-2-yl)-propan-2-ylamino]propanethioamide is CC(C)N(CCC(N)=S)C(C)C(=O)N1CCCCC1.
What is the InChIKey of 3-[(1-oxo-1-piperidin-1-ylpropan-2-yl)-propan-2-ylamino]propanethioamide?
The InChIKey is KAHCDWFAPHZQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-11(2)17(10-7-13(15)19)12(3)14(18)16-8-5-4-6-9-16/h11-12H,4-10H2,1-3H3,(H2,15,19).
What are the key properties of 3-[(1-oxo-1-piperidin-1-ylpropan-2-yl)-propan-2-ylamino]propanethioamide?
3-[(1-oxo-1-piperidin-1-ylpropan-2-yl)-propan-2-ylamino]propanethioamide has a molecular weight of 285.46 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-oxo-1-piperidin-1-ylpropan-2-yl)-propan-2-ylamino]propanethioamide is sourced from PubChem (CID 54998100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).