3-(3,5-dioxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide

C13H13N3O3S — CID 66083061

IUPAC3-(3,5-dioxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide
SMILESNC(=S)C(C(=O)N1CC(=O)NC(=O)C1)c1ccccc1
InChIInChI=1S/C13H13N3O3S/c14-12(20)11(8-4-2-1-3-5-8)13(19)16-6-9(17)15-10(18)7-16/h1-5,11H,6-7H2,(H2,14,20)(H,15,17,18)
InChIKeyRJSCJVSWUUDXIA-UHFFFAOYSA-N
MW291.33 g/mol
LogP-0.46
Rot. Bonds3

About 3-(3,5-dioxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide

3-(3,5-dioxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide (PubChem CID 66083061) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-(3,5-dioxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide.

Molecular Properties

Compound Name3-(3,5-dioxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide
PubChem CID66083061
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name3-(3,5-dioxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide
SMILESNC(=S)C(C(=O)N1CC(=O)NC(=O)C1)c1ccccc1
InChIInChI=1S/C13H13N3O3S/c14-12(20)11(8-4-2-1-3-5-8)13(19)16-6-9(17)15-10(18)7-16/h1-5,11H,6-7H2,(H2,14,20)(H,15,17,18)
InChIKeyRJSCJVSWUUDXIA-UHFFFAOYSA-N
XLogP-0.46
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3,5-dioxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxo-2-phenylpropanethioamide
CID 106669510
3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide
CID 62972948
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-oxo-2-phenylpropanethioamide
CID 107455082
3-oxo-2-phenyl-3-(4-propylpiperazin-1-yl)propanethioamide
CID 62877558
3-(3,4-dimethylpiperazin-1-yl)-3-oxo-2-phenylpropanethioamide
CID 63619451
3-(2-methyl-3-oxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide
CID 63607452
4-[2-(aminomethyl)-3-phenylpropanoyl]piperazine-2,6-dione
CID 66082928
3-(2-methyl-1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide
CID 62974925
4-[2-(3-aminophenyl)propanoyl]piperazine-2,6-dione
CID 106591581
1-(3-amino-2-phenyl-3-sulfanylidenepropanoyl)piperidine-2-carboxamide
CID 62877915
4-(2-aminopropanoyl)piperazine-2,6-dione
CID 66084211
4-(2-anilinoacetyl)piperazine-2,6-dione
CID 66084598

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide?
The IUPAC name of 3-(3,5-dioxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide (CID 66083061) is 3-(3,5-dioxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide.
What is the SMILES notation for 3-(3,5-dioxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide?
The canonical SMILES for 3-(3,5-dioxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide is NC(=S)C(C(=O)N1CC(=O)NC(=O)C1)c1ccccc1.
What is the InChIKey of 3-(3,5-dioxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide?
The InChIKey is RJSCJVSWUUDXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c14-12(20)11(8-4-2-1-3-5-8)13(19)16-6-9(17)15-10(18)7-16/h1-5,11H,6-7H2,(H2,14,20)(H,15,17,18).
What are the key properties of 3-(3,5-dioxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide?
3-(3,5-dioxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide has a molecular weight of 291.33 g/mol, XLogP of -0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide is sourced from PubChem (CID 66083061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).