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'}

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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).