2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide

C12H17N3OS2 — CID 55201014

IUPAC2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C12H17N3OS2/c1-9(11(13)17)14-3-5-15(6-4-14)12(16)10-2-7-18-8-10/h2,7-9H,3-6H2,1H3,(H2,13,17)
InChIKeyAFVPTXULEBTHBZ-UHFFFAOYSA-N
MW283.42 g/mol
LogP1.18
Rot. Bonds3

About 2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide

2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide (PubChem CID 55201014) has the molecular formula C12H17N3OS2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide
PubChem CID55201014
Molecular FormulaC12H17N3OS2
Molecular Weight283.42 g/mol
Exact Mass283.08
IUPAC Name2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C12H17N3OS2/c1-9(11(13)17)14-3-5-15(6-4-14)12(16)10-2-7-18-8-10/h2,7-9H,3-6H2,1H3,(H2,13,17)
InChIKeyAFVPTXULEBTHBZ-UHFFFAOYSA-N
XLogP1.18
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.18
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]propanethioamide
CID 63339604
(2S)-2-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119298879
(2R)-2-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119298897
2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide
CID 107728391
2-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone
CID 54873740
2-[4-(4-hydroxy-3-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 107676088
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 63340378
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide
CID 63339627
2-(aminomethyl)-3-methyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one
CID 65227352
3-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one
CID 54873741
2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide
CID 63340028
2,2-difluoro-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone
CID 103514904

Frequently Asked Questions

What is the IUPAC name of 2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide (CID 55201014) is 2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide is CC(C(N)=S)N1CCN(C(=O)c2ccsc2)CC1.
What is the InChIKey of 2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide?
The InChIKey is AFVPTXULEBTHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS2/c1-9(11(13)17)14-3-5-15(6-4-14)12(16)10-2-7-18-8-10/h2,7-9H,3-6H2,1H3,(H2,13,17).
What are the key properties of 2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide?
2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide has a molecular weight of 283.42 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 55201014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).