2-[4-(3-methoxy-3-methylbutanoyl)piperazin-1-yl]propanethioamide

C13H25N3O2S — CID 103020435

IUPAC2-[4-(3-methoxy-3-methylbutanoyl)piperazin-1-yl]propanethioamide
SMILESCOC(C)(C)CC(=O)N1CCN(C(C)C(N)=S)CC1
InChIInChI=1S/C13H25N3O2S/c1-10(12(14)19)15-5-7-16(8-6-15)11(17)9-13(2,3)18-4/h10H,5-9H2,1-4H3,(H2,14,19)
InChIKeyJCXDAIRPEUSXNE-UHFFFAOYSA-N
MW287.43 g/mol
LogP0.62
Rot. Bonds5

About 2-[4-(3-methoxy-3-methylbutanoyl)piperazin-1-yl]propanethioamide

2-[4-(3-methoxy-3-methylbutanoyl)piperazin-1-yl]propanethioamide (PubChem CID 103020435) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-[4-(3-methoxy-3-methylbutanoyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(3-methoxy-3-methylbutanoyl)piperazin-1-yl]propanethioamide
PubChem CID103020435
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name2-[4-(3-methoxy-3-methylbutanoyl)piperazin-1-yl]propanethioamide
SMILESCOC(C)(C)CC(=O)N1CCN(C(C)C(N)=S)CC1
InChIInChI=1S/C13H25N3O2S/c1-10(12(14)19)15-5-7-16(8-6-15)11(17)9-13(2,3)18-4/h10H,5-9H2,1-4H3,(H2,14,19)
InChIKeyJCXDAIRPEUSXNE-UHFFFAOYSA-N
XLogP0.62
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(3-methoxy-3-methylbutanoyl)piperazin-1-yl]propanethioamide 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

methyl 3-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-2,2-dimethylpropanoate
CID 79624818
2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N'-hydroxypropanimidamide
CID 77012386
2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanethioamide
CID 63339852
2-[1-(3-methoxy-3-methylbutanoyl)azetidin-3-yl]propanoic acid
CID 103019290
4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide
CID 59072038
1-(3-aminopyrrolidin-1-yl)-3-methoxy-3-methylbutan-1-one
CID 103021399
2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanethioamide
CID 83154213
1-(4-hydroxyiminopiperidin-1-yl)-3-methoxy-3-methylbutan-1-one
CID 103020751
2-[4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-1-yl]propanethioamide
CID 66477659
3-methoxy-3-methyl-1-[4-methyl-4-(methylamino)piperidin-1-yl]butan-1-one
CID 103021618
2-[4-(4-methoxybutyl)piperazin-1-yl]propanethioamide
CID 113436878
3-[1-(3-methoxy-3-methylbutanoyl)piperidin-4-yl]propanoic acid
CID 103018528

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxy-3-methylbutanoyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(3-methoxy-3-methylbutanoyl)piperazin-1-yl]propanethioamide (CID 103020435) is 2-[4-(3-methoxy-3-methylbutanoyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(3-methoxy-3-methylbutanoyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(3-methoxy-3-methylbutanoyl)piperazin-1-yl]propanethioamide is COC(C)(C)CC(=O)N1CCN(C(C)C(N)=S)CC1.
What is the InChIKey of 2-[4-(3-methoxy-3-methylbutanoyl)piperazin-1-yl]propanethioamide?
The InChIKey is JCXDAIRPEUSXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-10(12(14)19)15-5-7-16(8-6-15)11(17)9-13(2,3)18-4/h10H,5-9H2,1-4H3,(H2,14,19).
What are the key properties of 2-[4-(3-methoxy-3-methylbutanoyl)piperazin-1-yl]propanethioamide?
2-[4-(3-methoxy-3-methylbutanoyl)piperazin-1-yl]propanethioamide has a molecular weight of 287.43 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxy-3-methylbutanoyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 103020435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).