2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]ethanethioamide

C11H23N3O3S2 — CID 79594381

IUPAC2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]ethanethioamide
SMILESCC(C)OCCS(=O)(=O)N1CCN(CC(N)=S)CC1
InChIInChI=1S/C11H23N3O3S2/c1-10(2)17-7-8-19(15,16)14-5-3-13(4-6-14)9-11(12)18/h10H,3-9H2,1-2H3,(H2,12,18)
InChIKeyWMKRGOXPMOWTKY-UHFFFAOYSA-N
MW309.46 g/mol
LogP-0.36
Rot. Bonds7

About 2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]ethanethioamide

2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]ethanethioamide (PubChem CID 79594381) has the molecular formula C11H23N3O3S2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]ethanethioamide
PubChem CID79594381
Molecular FormulaC11H23N3O3S2
Molecular Weight309.46 g/mol
Exact Mass309.12
IUPAC Name2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]ethanethioamide
SMILESCC(C)OCCS(=O)(=O)N1CCN(CC(N)=S)CC1
InChIInChI=1S/C11H23N3O3S2/c1-10(2)17-7-8-19(15,16)14-5-3-13(4-6-14)9-11(12)18/h10H,3-9H2,1-2H3,(H2,12,18)
InChIKeyWMKRGOXPMOWTKY-UHFFFAOYSA-N
XLogP-0.36
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]ethanethioamide (CID 79594381) is 2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]ethanethioamide is CC(C)OCCS(=O)(=O)N1CCN(CC(N)=S)CC1.
What is the InChIKey of 2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]ethanethioamide?
The InChIKey is WMKRGOXPMOWTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O3S2/c1-10(2)17-7-8-19(15,16)14-5-3-13(4-6-14)9-11(12)18/h10H,3-9H2,1-2H3,(H2,12,18).
What are the key properties of 2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]ethanethioamide?
2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]ethanethioamide has a molecular weight of 309.46 g/mol, XLogP of -0.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 79594381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).