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

C8H13N3O2S — CID 79937030

IUPAC3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide
SMILESCN1CC(=O)N(CCC(N)=S)CC1=O
InChIInChI=1S/C8H13N3O2S/c1-10-4-8(13)11(5-7(10)12)3-2-6(9)14/h2-5H2,1H3,(H2,9,14)
InChIKeyRVVIVRYZXIHZMR-UHFFFAOYSA-N
MW215.28 g/mol
LogP-1.04
Rot. Bonds3

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

3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide (PubChem CID 79937030) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide
PubChem CID79937030
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide
SMILESCN1CC(=O)N(CCC(N)=S)CC1=O
InChIInChI=1S/C8H13N3O2S/c1-10-4-8(13)11(5-7(10)12)3-2-6(9)14/h2-5H2,1H3,(H2,9,14)
InChIKeyRVVIVRYZXIHZMR-UHFFFAOYSA-N
XLogP-1.04
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 5-1.04
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 3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide?
The IUPAC name of 3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide (CID 79937030) is 3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide.
What is the SMILES notation for 3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide?
The canonical SMILES for 3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide is CN1CC(=O)N(CCC(N)=S)CC1=O.
What is the InChIKey of 3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide?
The InChIKey is RVVIVRYZXIHZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-10-4-8(13)11(5-7(10)12)3-2-6(9)14/h2-5H2,1H3,(H2,9,14).
What are the key properties of 3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide?
3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide has a molecular weight of 215.28 g/mol, XLogP of -1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide is sourced from PubChem (CID 79937030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).