2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethanethioamide

C9H19N3O3S2 — CID 63336601

IUPAC2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethanethioamide
SMILESCOCCS(=O)(=O)N1CCN(CC(N)=S)CC1
InChIInChI=1S/C9H19N3O3S2/c1-15-6-7-17(13,14)12-4-2-11(3-5-12)8-9(10)16/h2-8H2,1H3,(H2,10,16)
InChIKeyXWDCUIRXVSANEP-UHFFFAOYSA-N
MW281.40 g/mol
LogP-1.13
Rot. Bonds6

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

2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethanethioamide (PubChem CID 63336601) has the molecular formula C9H19N3O3S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethanethioamide
PubChem CID63336601
Molecular FormulaC9H19N3O3S2
Molecular Weight281.40 g/mol
Exact Mass281.09
IUPAC Name2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethanethioamide
SMILESCOCCS(=O)(=O)N1CCN(CC(N)=S)CC1
InChIInChI=1S/C9H19N3O3S2/c1-15-6-7-17(13,14)12-4-2-11(3-5-12)8-9(10)16/h2-8H2,1H3,(H2,10,16)
InChIKeyXWDCUIRXVSANEP-UHFFFAOYSA-N
XLogP-1.13
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 5-1.13
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-methoxyethylsulfonyl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethanethioamide (CID 63336601) is 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethanethioamide is COCCS(=O)(=O)N1CCN(CC(N)=S)CC1.
What is the InChIKey of 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethanethioamide?
The InChIKey is XWDCUIRXVSANEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3S2/c1-15-6-7-17(13,14)12-4-2-11(3-5-12)8-9(10)16/h2-8H2,1H3,(H2,10,16).
What are the key properties of 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethanethioamide?
2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethanethioamide has a molecular weight of 281.40 g/mol, XLogP of -1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 63336601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).