2-methyl-3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide

C9H15N3O2S — CID 79937126

IUPAC2-methyl-3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide
SMILESCC(CN1CC(=O)N(C)CC1=O)C(N)=S
InChIInChI=1S/C9H15N3O2S/c1-6(9(10)15)3-12-5-7(13)11(2)4-8(12)14/h6H,3-5H2,1-2H3,(H2,10,15)
InChIKeyDAFVNJNHZSVEMB-UHFFFAOYSA-N
MW229.30 g/mol
LogP-0.79
Rot. Bonds3

About 2-methyl-3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide

2-methyl-3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide (PubChem CID 79937126) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-methyl-3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide.

Molecular Properties

Compound Name2-methyl-3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide
PubChem CID79937126
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name2-methyl-3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide
SMILESCC(CN1CC(=O)N(C)CC1=O)C(N)=S
InChIInChI=1S/C9H15N3O2S/c1-6(9(10)15)3-12-5-7(13)11(2)4-8(12)14/h6H,3-5H2,1-2H3,(H2,10,15)
InChIKeyDAFVNJNHZSVEMB-UHFFFAOYSA-N
XLogP-0.79
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
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-3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide?
The IUPAC name of 2-methyl-3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide (CID 79937126) is 2-methyl-3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide.
What is the SMILES notation for 2-methyl-3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide?
The canonical SMILES for 2-methyl-3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide is CC(CN1CC(=O)N(C)CC1=O)C(N)=S.
What is the InChIKey of 2-methyl-3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide?
The InChIKey is DAFVNJNHZSVEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-6(9(10)15)3-12-5-7(13)11(2)4-8(12)14/h6H,3-5H2,1-2H3,(H2,10,15).
What are the key properties of 2-methyl-3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide?
2-methyl-3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide has a molecular weight of 229.30 g/mol, XLogP of -0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide is sourced from PubChem (CID 79937126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).