2-[4-(2-methylsulfonylethyl)piperazin-1-yl]pentanethioamide

C12H25N3O2S2 — CID 55202758

IUPAC2-[4-(2-methylsulfonylethyl)piperazin-1-yl]pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C12H25N3O2S2/c1-3-4-11(12(13)18)15-7-5-14(6-8-15)9-10-19(2,16)17/h11H,3-10H2,1-2H3,(H2,13,18)
InChIKeyKVNFEMVWUFCHHD-UHFFFAOYSA-N
MW307.49 g/mol
LogP0.10
Rot. Bonds7

About 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]pentanethioamide

2-[4-(2-methylsulfonylethyl)piperazin-1-yl]pentanethioamide (PubChem CID 55202758) has the molecular formula C12H25N3O2S2 and a molecular weight of 307.49 g/mol. Its IUPAC name is 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]pentanethioamide.

Molecular Properties

Compound Name2-[4-(2-methylsulfonylethyl)piperazin-1-yl]pentanethioamide
PubChem CID55202758
Molecular FormulaC12H25N3O2S2
Molecular Weight307.49 g/mol
Exact Mass307.14
IUPAC Name2-[4-(2-methylsulfonylethyl)piperazin-1-yl]pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C12H25N3O2S2/c1-3-4-11(12(13)18)15-7-5-14(6-8-15)9-10-19(2,16)17/h11H,3-10H2,1-2H3,(H2,13,18)
InChIKeyKVNFEMVWUFCHHD-UHFFFAOYSA-N
XLogP0.10
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
LogP ≤ 50.10
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

2-[4-(3-hydroxypropyl)piperazin-1-yl]pentanethioamide
CID 63341499
2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentanethioamide
CID 63341583
2-[4-(2-ethoxyethyl)piperazin-1-yl]pentanethioamide
CID 63341671
2-[4-(5-hydroxypentyl)piperazin-1-yl]pentanethioamide
CID 63341676
2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]butanethioamide
CID 106724864
2-[4-(3-methoxy-3-methylbutyl)piperazin-1-yl]pentanethioamide
CID 103033744
2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pentanethioamide
CID 106452837
2-[4-(2-phenylethyl)piperazin-1-yl]pentanethioamide
CID 63341932
2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide
CID 82888621
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid
CID 83041982
2-(4-benzylpiperazin-1-yl)pentanethioamide
CID 63341589
2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pentanethioamide
CID 63341675

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]pentanethioamide?
The IUPAC name of 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]pentanethioamide (CID 55202758) is 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]pentanethioamide.
What is the SMILES notation for 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]pentanethioamide?
The canonical SMILES for 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]pentanethioamide is CCCC(C(N)=S)N1CCN(CCS(C)(=O)=O)CC1.
What is the InChIKey of 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]pentanethioamide?
The InChIKey is KVNFEMVWUFCHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S2/c1-3-4-11(12(13)18)15-7-5-14(6-8-15)9-10-19(2,16)17/h11H,3-10H2,1-2H3,(H2,13,18).
What are the key properties of 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]pentanethioamide?
2-[4-(2-methylsulfonylethyl)piperazin-1-yl]pentanethioamide has a molecular weight of 307.49 g/mol, XLogP of 0.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylsulfonylethyl)piperazin-1-yl]pentanethioamide is sourced from PubChem (CID 55202758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).