2-[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]propanethioamide

C12H21N3O3S — CID 63340503

IUPAC2-[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(C(=O)C2COCCO2)CC1
InChIInChI=1S/C12H21N3O3S/c1-9(11(13)19)14-2-4-15(5-3-14)12(16)10-8-17-6-7-18-10/h9-10H,2-8H2,1H3,(H2,13,19)
InChIKeyAAUSPZKXOVGSDE-UHFFFAOYSA-N
MW287.39 g/mol
LogP-0.78
Rot. Bonds3

About 2-[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]propanethioamide

2-[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]propanethioamide (PubChem CID 63340503) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]propanethioamide
PubChem CID63340503
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC Name2-[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(C(=O)C2COCCO2)CC1
InChIInChI=1S/C12H21N3O3S/c1-9(11(13)19)14-2-4-15(5-3-14)12(16)10-8-17-6-7-18-10/h9-10H,2-8H2,1H3,(H2,13,19)
InChIKeyAAUSPZKXOVGSDE-UHFFFAOYSA-N
XLogP-0.78
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,4-dioxane-2-carbonyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]propanethioamide (CID 63340503) is 2-[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]propanethioamide is CC(C(N)=S)N1CCN(C(=O)C2COCCO2)CC1.
What is the InChIKey of 2-[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]propanethioamide?
The InChIKey is AAUSPZKXOVGSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-9(11(13)19)14-2-4-15(5-3-14)12(16)10-8-17-6-7-18-10/h9-10H,2-8H2,1H3,(H2,13,19).
What are the key properties of 2-[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]propanethioamide?
2-[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]propanethioamide has a molecular weight of 287.39 g/mol, XLogP of -0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 63340503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).