3-[ethyl-(2-methylpiperidin-1-yl)sulfonylamino]propanethioamide

C11H23N3O2S2 — CID 54992587

IUPAC3-[ethyl-(2-methylpiperidin-1-yl)sulfonylamino]propanethioamide
SMILESCCN(CCC(N)=S)S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C11H23N3O2S2/c1-3-13(9-7-11(12)17)18(15,16)14-8-5-4-6-10(14)2/h10H,3-9H2,1-2H3,(H2,12,17)
InChIKeyAIFJSAXTLXEDJF-UHFFFAOYSA-N
MW293.46 g/mol
LogP1.10
Rot. Bonds6

About 3-[ethyl-(2-methylpiperidin-1-yl)sulfonylamino]propanethioamide

3-[ethyl-(2-methylpiperidin-1-yl)sulfonylamino]propanethioamide (PubChem CID 54992587) has the molecular formula C11H23N3O2S2 and a molecular weight of 293.46 g/mol. Its IUPAC name is 3-[ethyl-(2-methylpiperidin-1-yl)sulfonylamino]propanethioamide.

Molecular Properties

Compound Name3-[ethyl-(2-methylpiperidin-1-yl)sulfonylamino]propanethioamide
PubChem CID54992587
Molecular FormulaC11H23N3O2S2
Molecular Weight293.46 g/mol
Exact Mass293.12
IUPAC Name3-[ethyl-(2-methylpiperidin-1-yl)sulfonylamino]propanethioamide
SMILESCCN(CCC(N)=S)S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C11H23N3O2S2/c1-3-13(9-7-11(12)17)18(15,16)14-8-5-4-6-10(14)2/h10H,3-9H2,1-2H3,(H2,12,17)
InChIKeyAIFJSAXTLXEDJF-UHFFFAOYSA-N
XLogP1.10
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 51.10
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-[ethyl-(2-methylpiperidin-1-yl)sulfonylamino]propanethioamide?
The IUPAC name of 3-[ethyl-(2-methylpiperidin-1-yl)sulfonylamino]propanethioamide (CID 54992587) is 3-[ethyl-(2-methylpiperidin-1-yl)sulfonylamino]propanethioamide.
What is the SMILES notation for 3-[ethyl-(2-methylpiperidin-1-yl)sulfonylamino]propanethioamide?
The canonical SMILES for 3-[ethyl-(2-methylpiperidin-1-yl)sulfonylamino]propanethioamide is CCN(CCC(N)=S)S(=O)(=O)N1CCCCC1C.
What is the InChIKey of 3-[ethyl-(2-methylpiperidin-1-yl)sulfonylamino]propanethioamide?
The InChIKey is AIFJSAXTLXEDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S2/c1-3-13(9-7-11(12)17)18(15,16)14-8-5-4-6-10(14)2/h10H,3-9H2,1-2H3,(H2,12,17).
What are the key properties of 3-[ethyl-(2-methylpiperidin-1-yl)sulfonylamino]propanethioamide?
3-[ethyl-(2-methylpiperidin-1-yl)sulfonylamino]propanethioamide has a molecular weight of 293.46 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-methylpiperidin-1-yl)sulfonylamino]propanethioamide is sourced from PubChem (CID 54992587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).