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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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).