2-[4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-1-yl]propanethioamide

C15H27N3OS — CID 66477659

IUPAC2-[4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(C(=O)C2C(C)(C)C2(C)C)CC1
InChIInChI=1S/C15H27N3OS/c1-10(12(16)20)17-6-8-18(9-7-17)13(19)11-14(2,3)15(11,4)5/h10-11H,6-9H2,1-5H3,(H2,16,20)
InChIKeyUQLKOENXMCCFOS-UHFFFAOYSA-N
MW297.47 g/mol
LogP1.49
Rot. Bonds3

About 2-[4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-1-yl]propanethioamide

2-[4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-1-yl]propanethioamide (PubChem CID 66477659) has the molecular formula C15H27N3OS and a molecular weight of 297.47 g/mol. Its IUPAC name is 2-[4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-1-yl]propanethioamide
PubChem CID66477659
Molecular FormulaC15H27N3OS
Molecular Weight297.47 g/mol
Exact Mass297.19
IUPAC Name2-[4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(C(=O)C2C(C)(C)C2(C)C)CC1
InChIInChI=1S/C15H27N3OS/c1-10(12(16)20)17-6-8-18(9-7-17)13(19)11-14(2,3)15(11,4)5/h10-11H,6-9H2,1-5H3,(H2,16,20)
InChIKeyUQLKOENXMCCFOS-UHFFFAOYSA-N
XLogP1.49
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanethioamide
CID 83154213
2-[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]propanethioamide
CID 63340503
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide
CID 63339627
2-pyrrolidin-1-ylpropanethioamide
CID 20508430
2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide
CID 63340028
2-[4-(cyclohexanecarbonyl)piperazin-1-yl]propanamide
CID 47446704
2-(4-sulfamoylpiperazin-1-yl)propanethioamide
CID 114959183
2-[4-(3-methoxy-3-methylbutanoyl)piperazin-1-yl]propanethioamide
CID 103020435
2-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]propanethioamide
CID 63340423
2-[4-(1,3-thiazole-5-carbonyl)piperazin-1-yl]propanethioamide
CID 114031108
2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanethioamide
CID 63339852
[4-(4-aminobutyl)piperazin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66476634

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-1-yl]propanethioamide (CID 66477659) is 2-[4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-1-yl]propanethioamide is CC(C(N)=S)N1CCN(C(=O)C2C(C)(C)C2(C)C)CC1.
What is the InChIKey of 2-[4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-1-yl]propanethioamide?
The InChIKey is UQLKOENXMCCFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS/c1-10(12(16)20)17-6-8-18(9-7-17)13(19)11-14(2,3)15(11,4)5/h10-11H,6-9H2,1-5H3,(H2,16,20).
What are the key properties of 2-[4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-1-yl]propanethioamide?
2-[4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-1-yl]propanethioamide has a molecular weight of 297.47 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 66477659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).