2-(2-ethyl-3-oxopiperazine-1-carbonyl)pentanethioamide

C12H21N3O2S — CID 55216156

IUPAC2-(2-ethyl-3-oxopiperazine-1-carbonyl)pentanethioamide
SMILESCCCC(C(=O)N1CCNC(=O)C1CC)C(N)=S
InChIInChI=1S/C12H21N3O2S/c1-3-5-8(10(13)18)12(17)15-7-6-14-11(16)9(15)4-2/h8-9H,3-7H2,1-2H3,(H2,13,18)(H,14,16)
InChIKeyLJCVQJMMRVMCSY-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.43
Rot. Bonds5

About 2-(2-ethyl-3-oxopiperazine-1-carbonyl)pentanethioamide

2-(2-ethyl-3-oxopiperazine-1-carbonyl)pentanethioamide (PubChem CID 55216156) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-(2-ethyl-3-oxopiperazine-1-carbonyl)pentanethioamide.

Molecular Properties

Compound Name2-(2-ethyl-3-oxopiperazine-1-carbonyl)pentanethioamide
PubChem CID55216156
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name2-(2-ethyl-3-oxopiperazine-1-carbonyl)pentanethioamide
SMILESCCCC(C(=O)N1CCNC(=O)C1CC)C(N)=S
InChIInChI=1S/C12H21N3O2S/c1-3-5-8(10(13)18)12(17)15-7-6-14-11(16)9(15)4-2/h8-9H,3-7H2,1-2H3,(H2,13,18)(H,14,16)
InChIKeyLJCVQJMMRVMCSY-UHFFFAOYSA-N
XLogP0.43
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-ethyl-3-oxopiperazine-1-carbonyl)pentanethioamide?
The IUPAC name of 2-(2-ethyl-3-oxopiperazine-1-carbonyl)pentanethioamide (CID 55216156) is 2-(2-ethyl-3-oxopiperazine-1-carbonyl)pentanethioamide.
What is the SMILES notation for 2-(2-ethyl-3-oxopiperazine-1-carbonyl)pentanethioamide?
The canonical SMILES for 2-(2-ethyl-3-oxopiperazine-1-carbonyl)pentanethioamide is CCCC(C(=O)N1CCNC(=O)C1CC)C(N)=S.
What is the InChIKey of 2-(2-ethyl-3-oxopiperazine-1-carbonyl)pentanethioamide?
The InChIKey is LJCVQJMMRVMCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-3-5-8(10(13)18)12(17)15-7-6-14-11(16)9(15)4-2/h8-9H,3-7H2,1-2H3,(H2,13,18)(H,14,16).
What are the key properties of 2-(2-ethyl-3-oxopiperazine-1-carbonyl)pentanethioamide?
2-(2-ethyl-3-oxopiperazine-1-carbonyl)pentanethioamide has a molecular weight of 271.39 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3-oxopiperazine-1-carbonyl)pentanethioamide is sourced from PubChem (CID 55216156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).