2-[4-(2-cyclopropylacetyl)piperazin-1-yl]butanethioamide

C13H23N3OS — CID 63340075

IUPAC2-[4-(2-cyclopropylacetyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(C(=O)CC2CC2)CC1
InChIInChI=1S/C13H23N3OS/c1-2-11(13(14)18)15-5-7-16(8-6-15)12(17)9-10-3-4-10/h10-11H,2-9H2,1H3,(H2,14,18)
InChIKeyIFTHPHOJBMGEDI-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.00
Rot. Bonds5

About 2-[4-(2-cyclopropylacetyl)piperazin-1-yl]butanethioamide

2-[4-(2-cyclopropylacetyl)piperazin-1-yl]butanethioamide (PubChem CID 63340075) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-[4-(2-cyclopropylacetyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-(2-cyclopropylacetyl)piperazin-1-yl]butanethioamide
PubChem CID63340075
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name2-[4-(2-cyclopropylacetyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(C(=O)CC2CC2)CC1
InChIInChI=1S/C13H23N3OS/c1-2-11(13(14)18)15-5-7-16(8-6-15)12(17)9-10-3-4-10/h10-11H,2-9H2,1H3,(H2,14,18)
InChIKeyIFTHPHOJBMGEDI-UHFFFAOYSA-N
XLogP1.00
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.00
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-butanoylpiperazin-1-yl)butanethioamide
CID 63340184
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide
CID 63341754
ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate
CID 63344052
2-(4-aminocyclohexyl)-1-(4-butan-2-ylpiperazin-1-yl)ethanone
CID 62783542
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]acetamide
CID 63341842
2-[4-(2-methyloxolane-3-carbonyl)piperazin-1-yl]butanethioamide
CID 79758126
4-(1-amino-1-sulfanylidenebutan-2-yl)-N-propylpiperazine-1-carboxamide
CID 63344139
2-[4-(2-cyclopropylacetyl)piperazin-1-yl]-N'-hydroxypropanimidamide
CID 55202553
2-[4-(oxane-3-carbonyl)piperazin-1-yl]butanethioamide
CID 63340411
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid
CID 83041982
1-[4-(1-aminopentan-3-yl)piperazin-1-yl]-2-cyclobutylethanone
CID 103161385
2-[4-(5-methyloxolane-3-carbonyl)piperazin-1-yl]butanethioamide
CID 114825622

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyclopropylacetyl)piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-(2-cyclopropylacetyl)piperazin-1-yl]butanethioamide (CID 63340075) is 2-[4-(2-cyclopropylacetyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-(2-cyclopropylacetyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-(2-cyclopropylacetyl)piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(C(=O)CC2CC2)CC1.
What is the InChIKey of 2-[4-(2-cyclopropylacetyl)piperazin-1-yl]butanethioamide?
The InChIKey is IFTHPHOJBMGEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-2-11(13(14)18)15-5-7-16(8-6-15)12(17)9-10-3-4-10/h10-11H,2-9H2,1H3,(H2,14,18).
What are the key properties of 2-[4-(2-cyclopropylacetyl)piperazin-1-yl]butanethioamide?
2-[4-(2-cyclopropylacetyl)piperazin-1-yl]butanethioamide has a molecular weight of 269.41 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyclopropylacetyl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 63340075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).