2-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]ethanethioamide

C11H14BrN3O2S — CID 55200605

IUPAC2-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(C(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C11H14BrN3O2S/c12-9-2-1-8(17-9)11(16)15-5-3-14(4-6-15)7-10(13)18/h1-2H,3-7H2,(H2,13,18)
InChIKeyCVJCFJAGRUQMPD-UHFFFAOYSA-N
MW332.22 g/mol
LogP1.09
Rot. Bonds3

About 2-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]ethanethioamide

2-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]ethanethioamide (PubChem CID 55200605) has the molecular formula C11H14BrN3O2S and a molecular weight of 332.22 g/mol. Its IUPAC name is 2-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]ethanethioamide
PubChem CID55200605
Molecular FormulaC11H14BrN3O2S
Molecular Weight332.22 g/mol
Exact Mass331.00
IUPAC Name2-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(C(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C11H14BrN3O2S/c12-9-2-1-8(17-9)11(16)15-5-3-14(4-6-15)7-10(13)18/h1-2H,3-7H2,(H2,13,18)
InChIKeyCVJCFJAGRUQMPD-UHFFFAOYSA-N
XLogP1.09
TPSA62.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 51.09
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-(5-bromofuran-2-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 18156804
(5-bromofuran-2-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308791
2-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-N-phenylacetamide
CID 74229259
azepan-1-yl-(5-bromofuran-2-yl)methanone
CID 750410
1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60702023
1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-3-chloropropan-1-one
CID 108568304
1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 39492865
2-[4-(5-bromopyridine-2-carbonyl)piperazin-1-yl]ethanethioamide
CID 63336421
3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543314
[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 39493722
(5-bromofuran-2-yl)-[4-(bromomethyl)piperidin-1-yl]methanone
CID 80678565
(5-bromofuran-2-yl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292373

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]ethanethioamide (CID 55200605) is 2-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(C(=O)c2ccc(Br)o2)CC1.
What is the InChIKey of 2-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]ethanethioamide?
The InChIKey is CVJCFJAGRUQMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2S/c12-9-2-1-8(17-9)11(16)15-5-3-14(4-6-15)7-10(13)18/h1-2H,3-7H2,(H2,13,18).
What are the key properties of 2-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]ethanethioamide?
2-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]ethanethioamide has a molecular weight of 332.22 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 55200605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).