2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide

C9H15N3O2S — CID 64680974

IUPAC2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide
SMILESCC(C(=O)N1CCN(C)C(=O)C1)C(N)=S
InChIInChI=1S/C9H15N3O2S/c1-6(8(10)15)9(14)12-4-3-11(2)7(13)5-12/h6H,3-5H2,1-2H3,(H2,10,15)
InChIKeyJFANJUARBLMVKG-UHFFFAOYSA-N
MW229.30 g/mol
LogP-0.79
Rot. Bonds2

About 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide

2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide (PubChem CID 64680974) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide.

Molecular Properties

Compound Name2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide
PubChem CID64680974
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide
SMILESCC(C(=O)N1CCN(C)C(=O)C1)C(N)=S
InChIInChI=1S/C9H15N3O2S/c1-6(8(10)15)9(14)12-4-3-11(2)7(13)5-12/h6H,3-5H2,1-2H3,(H2,10,15)
InChIKeyJFANJUARBLMVKG-UHFFFAOYSA-N
XLogP-0.79
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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-3-oxopiperazin-1-yl)-3-oxopropanethioamide?
The IUPAC name of 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide (CID 64680974) is 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide.
What is the SMILES notation for 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide?
The canonical SMILES for 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide is CC(C(=O)N1CCN(C)C(=O)C1)C(N)=S.
What is the InChIKey of 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide?
The InChIKey is JFANJUARBLMVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-6(8(10)15)9(14)12-4-3-11(2)7(13)5-12/h6H,3-5H2,1-2H3,(H2,10,15).
What are the key properties of 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide?
2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide has a molecular weight of 229.30 g/mol, XLogP of -0.79, 2 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-3-oxopiperazin-1-yl)-3-oxopropanethioamide is sourced from PubChem (CID 64680974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).