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

C11H23N3O3S2 — CID 55203333

IUPAC2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide
SMILESCOCCS(=O)(=O)N1CCN(C(C)(C)C(N)=S)CC1
InChIInChI=1S/C11H23N3O3S2/c1-11(2,10(12)18)13-4-6-14(7-5-13)19(15,16)9-8-17-3/h4-9H2,1-3H3,(H2,12,18)
InChIKeyPEESYIXRPNRTMR-UHFFFAOYSA-N
MW309.46 g/mol
LogP-0.36
Rot. Bonds6

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

2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide (PubChem CID 55203333) has the molecular formula C11H23N3O3S2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide.

Molecular Properties

Compound Name2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide
PubChem CID55203333
Molecular FormulaC11H23N3O3S2
Molecular Weight309.46 g/mol
Exact Mass309.12
IUPAC Name2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide
SMILESCOCCS(=O)(=O)N1CCN(C(C)(C)C(N)=S)CC1
InChIInChI=1S/C11H23N3O3S2/c1-11(2,10(12)18)13-4-6-14(7-5-13)19(15,16)9-8-17-3/h4-9H2,1-3H3,(H2,12,18)
InChIKeyPEESYIXRPNRTMR-UHFFFAOYSA-N
XLogP-0.36
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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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Related Compounds

4-(2-Methoxyethylsulfonylamino)-1-methylpiperidine-4-carbothioamide
CID 55014117
2-[4-(3-Methoxypropylsulfonyl)piperazin-1-yl]-2-methylpropanenitrile
CID 55200620
2-[4-(3-Methoxypropylsulfonyl)piperazin-1-yl]ethanethioamide
CID 55201378
2-[4-(2-Ethoxyethylsulfonyl)piperazin-1-yl]ethanethioamide
CID 55201568
2-Methyl-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanethioamide
CID 55203521
N-(2-methyl-2-morpholin-4-ylpropyl)ethanesulfonamide
CID 60650288
N-(2-methyl-2-morpholin-4-ylpropyl)propane-1-sulfonamide
CID 60650289
N-(2-methyl-2-morpholin-4-ylpropyl)propane-2-sulfonamide
CID 61362470
2-[4-(3-Methoxypropylsulfonyl)piperazin-1-yl]ethanamine
CID 63289793
4-(3-Methoxypropylsulfonylamino)-1-methylpiperidine-4-carbothioamide
CID 63290502
2-[4-(2-Methoxyethylsulfonyl)piperazin-1-yl]ethanethioamide
CID 63336601
2-[4-(3-Methoxypropylsulfonyl)piperazin-1-yl]propan-1-amine
CID 63340967

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide?
The IUPAC name of 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide (CID 55203333) is 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide.
What is the SMILES notation for 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide?
The canonical SMILES for 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide is COCCS(=O)(=O)N1CCN(C(C)(C)C(N)=S)CC1.
What is the InChIKey of 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide?
The InChIKey is PEESYIXRPNRTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O3S2/c1-11(2,10(12)18)13-4-6-14(7-5-13)19(15,16)9-8-17-3/h4-9H2,1-3H3,(H2,12,18).
What are the key properties of 2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide?
2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide has a molecular weight of 309.46 g/mol, XLogP of -0.36, 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]-2-methylpropanethioamide is sourced from PubChem (CID 55203333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).