2-methyl-3-[methyl-(4-methylpiperidin-1-yl)sulfonylamino]propanethioamide

C11H23N3O2S2 — CID 54991774

IUPAC2-methyl-3-[methyl-(4-methylpiperidin-1-yl)sulfonylamino]propanethioamide
SMILESCC1CCN(S(=O)(=O)N(C)CC(C)C(N)=S)CC1
InChIInChI=1S/C11H23N3O2S2/c1-9-4-6-14(7-5-9)18(15,16)13(3)8-10(2)11(12)17/h9-10H,4-8H2,1-3H3,(H2,12,17)
InChIKeyDBNXBIPYGTYRNU-UHFFFAOYSA-N
MW293.46 g/mol
LogP0.82
Rot. Bonds5

About 2-methyl-3-[methyl-(4-methylpiperidin-1-yl)sulfonylamino]propanethioamide

2-methyl-3-[methyl-(4-methylpiperidin-1-yl)sulfonylamino]propanethioamide (PubChem CID 54991774) has the molecular formula C11H23N3O2S2 and a molecular weight of 293.46 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(4-methylpiperidin-1-yl)sulfonylamino]propanethioamide.

Molecular Properties

Compound Name2-methyl-3-[methyl-(4-methylpiperidin-1-yl)sulfonylamino]propanethioamide
PubChem CID54991774
Molecular FormulaC11H23N3O2S2
Molecular Weight293.46 g/mol
Exact Mass293.12
IUPAC Name2-methyl-3-[methyl-(4-methylpiperidin-1-yl)sulfonylamino]propanethioamide
SMILESCC1CCN(S(=O)(=O)N(C)CC(C)C(N)=S)CC1
InChIInChI=1S/C11H23N3O2S2/c1-9-4-6-14(7-5-9)18(15,16)13(3)8-10(2)11(12)17/h9-10H,4-8H2,1-3H3,(H2,12,17)
InChIKeyDBNXBIPYGTYRNU-UHFFFAOYSA-N
XLogP0.82
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 50.82
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 2-methyl-3-[methyl-(4-methylpiperidin-1-yl)sulfonylamino]propanethioamide?
The IUPAC name of 2-methyl-3-[methyl-(4-methylpiperidin-1-yl)sulfonylamino]propanethioamide (CID 54991774) is 2-methyl-3-[methyl-(4-methylpiperidin-1-yl)sulfonylamino]propanethioamide.
What is the SMILES notation for 2-methyl-3-[methyl-(4-methylpiperidin-1-yl)sulfonylamino]propanethioamide?
The canonical SMILES for 2-methyl-3-[methyl-(4-methylpiperidin-1-yl)sulfonylamino]propanethioamide is CC1CCN(S(=O)(=O)N(C)CC(C)C(N)=S)CC1.
What is the InChIKey of 2-methyl-3-[methyl-(4-methylpiperidin-1-yl)sulfonylamino]propanethioamide?
The InChIKey is DBNXBIPYGTYRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S2/c1-9-4-6-14(7-5-9)18(15,16)13(3)8-10(2)11(12)17/h9-10H,4-8H2,1-3H3,(H2,12,17).
What are the key properties of 2-methyl-3-[methyl-(4-methylpiperidin-1-yl)sulfonylamino]propanethioamide?
2-methyl-3-[methyl-(4-methylpiperidin-1-yl)sulfonylamino]propanethioamide has a molecular weight of 293.46 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(4-methylpiperidin-1-yl)sulfonylamino]propanethioamide is sourced from PubChem (CID 54991774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).