3-(2-methyl-3-oxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide

C14H17N3O2S — CID 63607452

IUPAC3-(2-methyl-3-oxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide
SMILESCC1C(=O)NCCN1C(=O)C(C(N)=S)c1ccccc1
InChIInChI=1S/C14H17N3O2S/c1-9-13(18)16-7-8-17(9)14(19)11(12(15)20)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H2,15,20)(H,16,18)
InChIKeyHXHXQCURPOUOFV-UHFFFAOYSA-N
MW291.38 g/mol
LogP0.40
Rot. Bonds3

About 3-(2-methyl-3-oxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide

3-(2-methyl-3-oxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide (PubChem CID 63607452) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-(2-methyl-3-oxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide.

Molecular Properties

Compound Name3-(2-methyl-3-oxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide
PubChem CID63607452
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-(2-methyl-3-oxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide
SMILESCC1C(=O)NCCN1C(=O)C(C(N)=S)c1ccccc1
InChIInChI=1S/C14H17N3O2S/c1-9-13(18)16-7-8-17(9)14(19)11(12(15)20)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H2,15,20)(H,16,18)
InChIKeyHXHXQCURPOUOFV-UHFFFAOYSA-N
XLogP0.40
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 50.40
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 3-(2-methyl-3-oxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide?
The IUPAC name of 3-(2-methyl-3-oxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide (CID 63607452) is 3-(2-methyl-3-oxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide.
What is the SMILES notation for 3-(2-methyl-3-oxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide?
The canonical SMILES for 3-(2-methyl-3-oxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide is CC1C(=O)NCCN1C(=O)C(C(N)=S)c1ccccc1.
What is the InChIKey of 3-(2-methyl-3-oxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide?
The InChIKey is HXHXQCURPOUOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-9-13(18)16-7-8-17(9)14(19)11(12(15)20)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H2,15,20)(H,16,18).
What are the key properties of 3-(2-methyl-3-oxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide?
3-(2-methyl-3-oxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide has a molecular weight of 291.38 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-oxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide is sourced from PubChem (CID 63607452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).