2-methyl-2-(3-oxopiperazine-1-carbonyl)butanethioamide

C10H17N3O2S — CID 114291850

IUPAC2-methyl-2-(3-oxopiperazine-1-carbonyl)butanethioamide
SMILESCCC(C)(C(=O)N1CCNC(=O)C1)C(N)=S
InChIInChI=1S/C10H17N3O2S/c1-3-10(2,8(11)16)9(15)13-5-4-12-7(14)6-13/h3-6H2,1-2H3,(H2,11,16)(H,12,14)
InChIKeyOSEHDERJSHDARJ-UHFFFAOYSA-N
MW243.33 g/mol
LogP-0.35
Rot. Bonds3

About 2-methyl-2-(3-oxopiperazine-1-carbonyl)butanethioamide

2-methyl-2-(3-oxopiperazine-1-carbonyl)butanethioamide (PubChem CID 114291850) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-methyl-2-(3-oxopiperazine-1-carbonyl)butanethioamide.

Molecular Properties

Compound Name2-methyl-2-(3-oxopiperazine-1-carbonyl)butanethioamide
PubChem CID114291850
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name2-methyl-2-(3-oxopiperazine-1-carbonyl)butanethioamide
SMILESCCC(C)(C(=O)N1CCNC(=O)C1)C(N)=S
InChIInChI=1S/C10H17N3O2S/c1-3-10(2,8(11)16)9(15)13-5-4-12-7(14)6-13/h3-6H2,1-2H3,(H2,11,16)(H,12,14)
InChIKeyOSEHDERJSHDARJ-UHFFFAOYSA-N
XLogP-0.35
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 5-0.35
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-methyl-2-(3-oxopiperazine-1-carbonyl)butanethioamide?
The IUPAC name of 2-methyl-2-(3-oxopiperazine-1-carbonyl)butanethioamide (CID 114291850) is 2-methyl-2-(3-oxopiperazine-1-carbonyl)butanethioamide.
What is the SMILES notation for 2-methyl-2-(3-oxopiperazine-1-carbonyl)butanethioamide?
The canonical SMILES for 2-methyl-2-(3-oxopiperazine-1-carbonyl)butanethioamide is CCC(C)(C(=O)N1CCNC(=O)C1)C(N)=S.
What is the InChIKey of 2-methyl-2-(3-oxopiperazine-1-carbonyl)butanethioamide?
The InChIKey is OSEHDERJSHDARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-3-10(2,8(11)16)9(15)13-5-4-12-7(14)6-13/h3-6H2,1-2H3,(H2,11,16)(H,12,14).
What are the key properties of 2-methyl-2-(3-oxopiperazine-1-carbonyl)butanethioamide?
2-methyl-2-(3-oxopiperazine-1-carbonyl)butanethioamide has a molecular weight of 243.33 g/mol, XLogP of -0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-oxopiperazine-1-carbonyl)butanethioamide is sourced from PubChem (CID 114291850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).