2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanethioamide

C13H23N3OS — CID 83154213

IUPAC2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanethioamide
SMILESCC(C(=O)N1CCN(C(C)C(N)=S)CC1)C1CC1
InChIInChI=1S/C13H23N3OS/c1-9(11-3-4-11)13(17)16-7-5-15(6-8-16)10(2)12(14)18/h9-11H,3-8H2,1-2H3,(H2,14,18)
InChIKeySPMFWKVVBUTXOJ-UHFFFAOYSA-N
MW269.41 g/mol
LogP0.85
Rot. Bonds4

About 2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanethioamide

2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanethioamide (PubChem CID 83154213) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanethioamide
PubChem CID83154213
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanethioamide
SMILESCC(C(=O)N1CCN(C(C)C(N)=S)CC1)C1CC1
InChIInChI=1S/C13H23N3OS/c1-9(11-3-4-11)13(17)16-7-5-15(6-8-16)10(2)12(14)18/h9-11H,3-8H2,1-2H3,(H2,14,18)
InChIKeySPMFWKVVBUTXOJ-UHFFFAOYSA-N
XLogP0.85
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(2-cyclopropylpropanoyl)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

2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanoic acid
CID 83147517
2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanenitrile
CID 83155007
4-(2-cyclopropylpropanoyl)piperazine-1-sulfonamide
CID 79506671
2-[4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-1-yl]propanethioamide
CID 66477659
1-[4-(1-bromoethyl)piperidin-1-yl]-2-cyclopropylpropan-1-one
CID 106839353
2-pyrrolidin-1-ylpropanethioamide
CID 20508430
1-[(3R)-3-aminopyrrolidin-1-yl]-2-cyclopropylpropan-1-one
CID 81469316
2-[4-(1,4-dioxane-2-carbonyl)piperazin-1-yl]propanethioamide
CID 63340503
2-(4-sulfamoylpiperazin-1-yl)propanethioamide
CID 114959183
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one
CID 83146972
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanethioamide (CID 83154213) is 2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanethioamide is CC(C(=O)N1CCN(C(C)C(N)=S)CC1)C1CC1.
What is the InChIKey of 2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanethioamide?
The InChIKey is SPMFWKVVBUTXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-9(11-3-4-11)13(17)16-7-5-15(6-8-16)10(2)12(14)18/h9-11H,3-8H2,1-2H3,(H2,14,18).
What are the key properties of 2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanethioamide?
2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanethioamide has a molecular weight of 269.41 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 83154213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).