4-(4-methyl-2,3-dioxopiperazin-1-yl)butanethioamide

C9H15N3O2S — CID 62928934

IUPAC4-(4-methyl-2,3-dioxopiperazin-1-yl)butanethioamide
SMILESCN1CCN(CCCC(N)=S)C(=O)C1=O
InChIInChI=1S/C9H15N3O2S/c1-11-5-6-12(9(14)8(11)13)4-2-3-7(10)15/h2-6H2,1H3,(H2,10,15)
InChIKeyIHLWJOJMDWTBAV-UHFFFAOYSA-N
MW229.30 g/mol
LogP-0.65
Rot. Bonds4

About 4-(4-methyl-2,3-dioxopiperazin-1-yl)butanethioamide

4-(4-methyl-2,3-dioxopiperazin-1-yl)butanethioamide (PubChem CID 62928934) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 4-(4-methyl-2,3-dioxopiperazin-1-yl)butanethioamide.

Molecular Properties

Compound Name4-(4-methyl-2,3-dioxopiperazin-1-yl)butanethioamide
PubChem CID62928934
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name4-(4-methyl-2,3-dioxopiperazin-1-yl)butanethioamide
SMILESCN1CCN(CCCC(N)=S)C(=O)C1=O
InChIInChI=1S/C9H15N3O2S/c1-11-5-6-12(9(14)8(11)13)4-2-3-7(10)15/h2-6H2,1H3,(H2,10,15)
InChIKeyIHLWJOJMDWTBAV-UHFFFAOYSA-N
XLogP-0.65
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-2,3-dioxopiperazin-1-yl)butanethioamide?
The IUPAC name of 4-(4-methyl-2,3-dioxopiperazin-1-yl)butanethioamide (CID 62928934) is 4-(4-methyl-2,3-dioxopiperazin-1-yl)butanethioamide.
What is the SMILES notation for 4-(4-methyl-2,3-dioxopiperazin-1-yl)butanethioamide?
The canonical SMILES for 4-(4-methyl-2,3-dioxopiperazin-1-yl)butanethioamide is CN1CCN(CCCC(N)=S)C(=O)C1=O.
What is the InChIKey of 4-(4-methyl-2,3-dioxopiperazin-1-yl)butanethioamide?
The InChIKey is IHLWJOJMDWTBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-11-5-6-12(9(14)8(11)13)4-2-3-7(10)15/h2-6H2,1H3,(H2,10,15).
What are the key properties of 4-(4-methyl-2,3-dioxopiperazin-1-yl)butanethioamide?
4-(4-methyl-2,3-dioxopiperazin-1-yl)butanethioamide has a molecular weight of 229.30 g/mol, XLogP of -0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2,3-dioxopiperazin-1-yl)butanethioamide is sourced from PubChem (CID 62928934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).