3-[methyl-(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]propanethioamide

C12H23N3OS — CID 43116825

IUPAC3-[methyl-(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]propanethioamide
SMILESCC(C(=O)N1CCCCC1)N(C)CCC(N)=S
InChIInChI=1S/C12H23N3OS/c1-10(14(2)9-6-11(13)17)12(16)15-7-4-3-5-8-15/h10H,3-9H2,1-2H3,(H2,13,17)
InChIKeyZSANMHGLJMACEY-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.00
Rot. Bonds5

About 3-[methyl-(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]propanethioamide

3-[methyl-(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]propanethioamide (PubChem CID 43116825) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 3-[methyl-(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]propanethioamide.

Molecular Properties

Compound Name3-[methyl-(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]propanethioamide
PubChem CID43116825
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name3-[methyl-(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]propanethioamide
SMILESCC(C(=O)N1CCCCC1)N(C)CCC(N)=S
InChIInChI=1S/C12H23N3OS/c1-10(14(2)9-6-11(13)17)12(16)15-7-4-3-5-8-15/h10H,3-9H2,1-2H3,(H2,13,17)
InChIKeyZSANMHGLJMACEY-UHFFFAOYSA-N
XLogP1.00
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.00
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-[methyl-(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]propanethioamide?
The IUPAC name of 3-[methyl-(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]propanethioamide (CID 43116825) is 3-[methyl-(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]propanethioamide.
What is the SMILES notation for 3-[methyl-(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]propanethioamide?
The canonical SMILES for 3-[methyl-(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]propanethioamide is CC(C(=O)N1CCCCC1)N(C)CCC(N)=S.
What is the InChIKey of 3-[methyl-(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]propanethioamide?
The InChIKey is ZSANMHGLJMACEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-10(14(2)9-6-11(13)17)12(16)15-7-4-3-5-8-15/h10H,3-9H2,1-2H3,(H2,13,17).
What are the key properties of 3-[methyl-(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]propanethioamide?
3-[methyl-(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]propanethioamide has a molecular weight of 257.40 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]propanethioamide is sourced from PubChem (CID 43116825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).