2-(2-methyl-3-oxopiperazin-1-yl)ethanethioamide

C7H13N3OS — CID 63596493

IUPAC2-(2-methyl-3-oxopiperazin-1-yl)ethanethioamide
SMILESCC1C(=O)NCCN1CC(N)=S
InChIInChI=1S/C7H13N3OS/c1-5-7(11)9-2-3-10(5)4-6(8)12/h5H,2-4H2,1H3,(H2,8,12)(H,9,11)
InChIKeyODWLWNJARFFWJF-UHFFFAOYSA-N
MW187.27 g/mol
LogP-0.91
Rot. Bonds2

About 2-(2-methyl-3-oxopiperazin-1-yl)ethanethioamide

2-(2-methyl-3-oxopiperazin-1-yl)ethanethioamide (PubChem CID 63596493) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 2-(2-methyl-3-oxopiperazin-1-yl)ethanethioamide.

Molecular Properties

Compound Name2-(2-methyl-3-oxopiperazin-1-yl)ethanethioamide
PubChem CID63596493
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name2-(2-methyl-3-oxopiperazin-1-yl)ethanethioamide
SMILESCC1C(=O)NCCN1CC(N)=S
InChIInChI=1S/C7H13N3OS/c1-5-7(11)9-2-3-10(5)4-6(8)12/h5H,2-4H2,1H3,(H2,8,12)(H,9,11)
InChIKeyODWLWNJARFFWJF-UHFFFAOYSA-N
XLogP-0.91
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-methyl-3-oxopiperazin-1-yl)ethanethioamide 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

2-(2-methyl-3-oxopiperazin-1-yl)acetohydrazide
CID 63607560
ethyl 4-(2-methyl-3-oxopiperazin-1-yl)-3-oxobutanoate
CID 63897377
3-methyl-4-(2-methyl-3-oxopiperazin-1-yl)but-2-enoic acid
CID 77006338
4-(3-aminopropyl)-3-methylpiperazin-2-one
CID 63594919
N-(3-aminophenyl)-2-(2-methyl-3-oxopiperazin-1-yl)acetamide
CID 63596455
3-methyl-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]piperazin-2-one
CID 63607695
N-(2-amino-4-methylphenyl)-2-(2-methyl-3-oxopiperazin-1-yl)acetamide
CID 63596286
4-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methylpiperazin-2-one
CID 63607166
2,2-dimethyl-3-(2-methyl-3-oxopiperazin-1-yl)propanoic acid
CID 79621656
4-(2-methyl-3-oxopiperazin-1-yl)butanoic acid
CID 63606812
2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 106788878
2-methyl-3-(2-methyl-3-oxopiperazin-1-yl)propanehydrazide
CID 63606023

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-oxopiperazin-1-yl)ethanethioamide?
The IUPAC name of 2-(2-methyl-3-oxopiperazin-1-yl)ethanethioamide (CID 63596493) is 2-(2-methyl-3-oxopiperazin-1-yl)ethanethioamide.
What is the SMILES notation for 2-(2-methyl-3-oxopiperazin-1-yl)ethanethioamide?
The canonical SMILES for 2-(2-methyl-3-oxopiperazin-1-yl)ethanethioamide is CC1C(=O)NCCN1CC(N)=S.
What is the InChIKey of 2-(2-methyl-3-oxopiperazin-1-yl)ethanethioamide?
The InChIKey is ODWLWNJARFFWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c1-5-7(11)9-2-3-10(5)4-6(8)12/h5H,2-4H2,1H3,(H2,8,12)(H,9,11).
What are the key properties of 2-(2-methyl-3-oxopiperazin-1-yl)ethanethioamide?
2-(2-methyl-3-oxopiperazin-1-yl)ethanethioamide has a molecular weight of 187.27 g/mol, XLogP of -0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-oxopiperazin-1-yl)ethanethioamide is sourced from PubChem (CID 63596493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).