2-methyl-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanethioamide

C11H23N3O2S2 — CID 55203521

IUPAC2-methyl-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanethioamide
SMILESCC(C)S(=O)(=O)N1CCN(C(C)(C)C(N)=S)CC1
InChIInChI=1S/C11H23N3O2S2/c1-9(2)18(15,16)14-7-5-13(6-8-14)11(3,4)10(12)17/h9H,5-8H2,1-4H3,(H2,12,17)
InChIKeyHLKQKYUDOUSOPU-UHFFFAOYSA-N
MW293.46 g/mol
LogP0.41
Rot. Bonds4

About 2-methyl-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanethioamide

2-methyl-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanethioamide (PubChem CID 55203521) has the molecular formula C11H23N3O2S2 and a molecular weight of 293.46 g/mol. Its IUPAC name is 2-methyl-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanethioamide.

Molecular Properties

Compound Name2-methyl-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanethioamide
PubChem CID55203521
Molecular FormulaC11H23N3O2S2
Molecular Weight293.46 g/mol
Exact Mass293.12
IUPAC Name2-methyl-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanethioamide
SMILESCC(C)S(=O)(=O)N1CCN(C(C)(C)C(N)=S)CC1
InChIInChI=1S/C11H23N3O2S2/c1-9(2)18(15,16)14-7-5-13(6-8-14)11(3,4)10(12)17/h9H,5-8H2,1-4H3,(H2,12,17)
InChIKeyHLKQKYUDOUSOPU-UHFFFAOYSA-N
XLogP0.41
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanethioamide?
The IUPAC name of 2-methyl-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanethioamide (CID 55203521) is 2-methyl-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanethioamide.
What is the SMILES notation for 2-methyl-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanethioamide?
The canonical SMILES for 2-methyl-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanethioamide is CC(C)S(=O)(=O)N1CCN(C(C)(C)C(N)=S)CC1.
What is the InChIKey of 2-methyl-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanethioamide?
The InChIKey is HLKQKYUDOUSOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S2/c1-9(2)18(15,16)14-7-5-13(6-8-14)11(3,4)10(12)17/h9H,5-8H2,1-4H3,(H2,12,17).
What are the key properties of 2-methyl-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanethioamide?
2-methyl-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanethioamide has a molecular weight of 293.46 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanethioamide is sourced from PubChem (CID 55203521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).