2-ethyl-N-methyl-3-oxopiperazine-1-carbothioamide

C8H15N3OS — CID 115617005

IUPAC2-ethyl-N-methyl-3-oxopiperazine-1-carbothioamide
SMILESCCC1C(=O)NCCN1C(=S)NC
InChIInChI=1S/C8H15N3OS/c1-3-6-7(12)10-4-5-11(6)8(13)9-2/h6H,3-5H2,1-2H3,(H,9,13)(H,10,12)
InChIKeyIKCKMEUHPCYOIX-UHFFFAOYSA-N
MW201.29 g/mol
LogP-0.30
Rot. Bonds1

About 2-ethyl-N-methyl-3-oxopiperazine-1-carbothioamide

2-ethyl-N-methyl-3-oxopiperazine-1-carbothioamide (PubChem CID 115617005) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is 2-ethyl-N-methyl-3-oxopiperazine-1-carbothioamide.

Molecular Properties

Compound Name2-ethyl-N-methyl-3-oxopiperazine-1-carbothioamide
PubChem CID115617005
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name2-ethyl-N-methyl-3-oxopiperazine-1-carbothioamide
SMILESCCC1C(=O)NCCN1C(=S)NC
InChIInChI=1S/C8H15N3OS/c1-3-6-7(12)10-4-5-11(6)8(13)9-2/h6H,3-5H2,1-2H3,(H,9,13)(H,10,12)
InChIKeyIKCKMEUHPCYOIX-UHFFFAOYSA-N
XLogP-0.30
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethyl-N-methyl-3-oxopiperazine-1-carbothioamide 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

(2S)-2-ethyl-3-oxopiperazine-1-carbothioamide
CID 95240750
N-cyclohexyl-2-ethyl-3-oxopiperazine-1-carbothioamide
CID 115617006
3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide
CID 63603860
4-(2-bromopropanoyl)-3-ethylpiperazin-2-one
CID 107905248
4-ethanimidoyl-3-ethylpiperazin-2-one
CID 63603080
3-ethyl-4-(2-methylcyclopropanecarbonyl)piperazin-2-one
CID 63602423
3-ethyl-4-(3-methyl-2-propan-2-ylbutanoyl)piperazin-2-one
CID 114282285
3-ethyl-4-[2-(propan-2-ylamino)acetyl]piperazin-2-one
CID 63602812
butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 9298360
3-ethyl-4-[2-(methylamino)benzoyl]piperazin-2-one
CID 63604913
2-(2-ethyl-3-oxopiperazine-1-carbonyl)-2-propylpentanethioamide
CID 63604392
ethyl 2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoacetate
CID 63603542

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-methyl-3-oxopiperazine-1-carbothioamide?
The IUPAC name of 2-ethyl-N-methyl-3-oxopiperazine-1-carbothioamide (CID 115617005) is 2-ethyl-N-methyl-3-oxopiperazine-1-carbothioamide.
What is the SMILES notation for 2-ethyl-N-methyl-3-oxopiperazine-1-carbothioamide?
The canonical SMILES for 2-ethyl-N-methyl-3-oxopiperazine-1-carbothioamide is CCC1C(=O)NCCN1C(=S)NC.
What is the InChIKey of 2-ethyl-N-methyl-3-oxopiperazine-1-carbothioamide?
The InChIKey is IKCKMEUHPCYOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS/c1-3-6-7(12)10-4-5-11(6)8(13)9-2/h6H,3-5H2,1-2H3,(H,9,13)(H,10,12).
What are the key properties of 2-ethyl-N-methyl-3-oxopiperazine-1-carbothioamide?
2-ethyl-N-methyl-3-oxopiperazine-1-carbothioamide has a molecular weight of 201.29 g/mol, XLogP of -0.30, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-methyl-3-oxopiperazine-1-carbothioamide is sourced from PubChem (CID 115617005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).