2-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanethioamide

C12H15Br2N3OS2 — CID 107961801

IUPAC2-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(C(=O)c2cc(Br)sc2Br)CC1
InChIInChI=1S/C12H15Br2N3OS2/c1-7(11(15)19)16-2-4-17(5-3-16)12(18)8-6-9(13)20-10(8)14/h6-7H,2-5H2,1H3,(H2,15,19)
InChIKeyKQIAMDCQOKGQJZ-UHFFFAOYSA-N
MW441.21 g/mol
LogP2.71
Rot. Bonds3

About 2-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanethioamide

2-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanethioamide (PubChem CID 107961801) has the molecular formula C12H15Br2N3OS2 and a molecular weight of 441.21 g/mol. Its IUPAC name is 2-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanethioamide
PubChem CID107961801
Molecular FormulaC12H15Br2N3OS2
Molecular Weight441.21 g/mol
Exact Mass438.90
IUPAC Name2-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(C(=O)c2cc(Br)sc2Br)CC1
InChIInChI=1S/C12H15Br2N3OS2/c1-7(11(15)19)16-2-4-17(5-3-16)12(18)8-6-9(13)20-10(8)14/h6-7H,2-5H2,1H3,(H2,15,19)
InChIKeyKQIAMDCQOKGQJZ-UHFFFAOYSA-N
XLogP2.71
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.21
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(2,5-dibromothiophene-3-carbonyl)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

(2,5-dibromothiophen-3-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 113237342
1-(2,5-dibromothiophene-3-carbonyl)piperidine-4-carbothioamide
CID 114021251
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide
CID 63339627
2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide
CID 63340028
2-[4-(2-chloro-4-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 106861304
2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 63340463
2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide
CID 55201014
2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide
CID 107728391
2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide
CID 106684952
2-[4-(1,3-thiazole-5-carbonyl)piperazin-1-yl]propanethioamide
CID 114031108
(2,5-dibromothiophen-3-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562967
1-(2,5-dibromothiophene-3-carbonyl)-N'-hydroxypiperidine-4-carboximidamide
CID 107965214

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanethioamide (CID 107961801) is 2-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanethioamide is CC(C(N)=S)N1CCN(C(=O)c2cc(Br)sc2Br)CC1.
What is the InChIKey of 2-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanethioamide?
The InChIKey is KQIAMDCQOKGQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2N3OS2/c1-7(11(15)19)16-2-4-17(5-3-16)12(18)8-6-9(13)20-10(8)14/h6-7H,2-5H2,1H3,(H2,15,19).
What are the key properties of 2-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanethioamide?
2-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanethioamide has a molecular weight of 441.21 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 107961801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).