2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]propanethioamide

C13H19N3OS2 — CID 63339604

IUPAC2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(C(=O)Cc2ccsc2)CC1
InChIInChI=1S/C13H19N3OS2/c1-10(13(14)18)15-3-5-16(6-4-15)12(17)8-11-2-7-19-9-11/h2,7,9-10H,3-6,8H2,1H3,(H2,14,18)
InChIKeyBLPAKCTUXHUEMV-UHFFFAOYSA-N
MW297.45 g/mol
LogP1.11
Rot. Bonds4

About 2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]propanethioamide

2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]propanethioamide (PubChem CID 63339604) has the molecular formula C13H19N3OS2 and a molecular weight of 297.45 g/mol. Its IUPAC name is 2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]propanethioamide
PubChem CID63339604
Molecular FormulaC13H19N3OS2
Molecular Weight297.45 g/mol
Exact Mass297.10
IUPAC Name2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(C(=O)Cc2ccsc2)CC1
InChIInChI=1S/C13H19N3OS2/c1-10(13(14)18)15-3-5-16(6-4-15)12(17)8-11-2-7-19-9-11/h2,7,9-10H,3-6,8H2,1H3,(H2,14,18)
InChIKeyBLPAKCTUXHUEMV-UHFFFAOYSA-N
XLogP1.11
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]propanenitrile
CID 63337850
2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide
CID 55201014
2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]butanenitrile
CID 63337816
2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanethioamide
CID 63339852
1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654
4-(2-thiophen-3-ylacetyl)piperazine-1-sulfonamide
CID 61129944
2-(4-hydroxyphenyl)-1-[4-(1-thiophen-3-ylethyl)piperazin-1-yl]ethanone
CID 86793513
(3R)-1-(2-thiophen-3-ylacetyl)piperidine-3-carboxamide
CID 94164984
1-[4-(3-aminophenyl)piperazin-1-yl]-2-thiophen-3-ylethanone
CID 43461699
1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 121200714
N'-hydroxy-1-(2-thiophen-3-ylacetyl)piperidine-3-carboximidamide
CID 77041855
methyl 6-(2-thiophen-3-ylacetyl)-6-azaspiro[2.5]octane-2-carboxylate
CID 121021108

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]propanethioamide (CID 63339604) is 2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]propanethioamide is CC(C(N)=S)N1CCN(C(=O)Cc2ccsc2)CC1.
What is the InChIKey of 2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]propanethioamide?
The InChIKey is BLPAKCTUXHUEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS2/c1-10(13(14)18)15-3-5-16(6-4-15)12(17)8-11-2-7-19-9-11/h2,7,9-10H,3-6,8H2,1H3,(H2,14,18).
What are the key properties of 2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]propanethioamide?
2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]propanethioamide has a molecular weight of 297.45 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 63339604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).