2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanethioamide

C13H18BrN3OS2 — CID 63343775

IUPAC2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanethioamide
SMILESCC(C)(C(N)=S)N1CCN(C(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C13H18BrN3OS2/c1-13(2,12(15)19)17-7-5-16(6-8-17)11(18)9-3-4-10(14)20-9/h3-4H,5-8H2,1-2H3,(H2,15,19)
InChIKeyUTNGPDWWKITLRW-UHFFFAOYSA-N
MW376.35 g/mol
LogP2.33
Rot. Bonds3

About 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanethioamide

2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanethioamide (PubChem CID 63343775) has the molecular formula C13H18BrN3OS2 and a molecular weight of 376.35 g/mol. Its IUPAC name is 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanethioamide.

Molecular Properties

Compound Name2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanethioamide
PubChem CID63343775
Molecular FormulaC13H18BrN3OS2
Molecular Weight376.35 g/mol
Exact Mass375.01
IUPAC Name2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanethioamide
SMILESCC(C)(C(N)=S)N1CCN(C(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C13H18BrN3OS2/c1-13(2,12(15)19)17-7-5-16(6-8-17)11(18)9-3-4-10(14)20-9/h3-4H,5-8H2,1-2H3,(H2,15,19)
InChIKeyUTNGPDWWKITLRW-UHFFFAOYSA-N
XLogP2.33
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 52.33
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-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]-2-methylpropanethioamide
CID 107961806
2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 51279010
(5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62778193
1-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methoxyethanone
CID 60776287
(5-bromothiophen-2-yl)-(4-methylidenepiperidin-1-yl)methanone
CID 131160226
(5-bromothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563118
(5-bromothiophen-2-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 60629640
1-(5-bromothiophen-2-yl)-2-methyl-2-piperazin-1-ylpropan-1-one
CID 116924126
1-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110805994
methyl 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]acetate
CID 61075431
[4-(1-aminoethyl)piperidin-1-yl]-(5-bromothiophen-2-yl)methanone;hydrochloride
CID 119520055
(5-bromothiophen-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304624

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanethioamide?
The IUPAC name of 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanethioamide (CID 63343775) is 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanethioamide.
What is the SMILES notation for 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanethioamide?
The canonical SMILES for 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanethioamide is CC(C)(C(N)=S)N1CCN(C(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanethioamide?
The InChIKey is UTNGPDWWKITLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS2/c1-13(2,12(15)19)17-7-5-16(6-8-17)11(18)9-3-4-10(14)20-9/h3-4H,5-8H2,1-2H3,(H2,15,19).
What are the key properties of 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanethioamide?
2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanethioamide has a molecular weight of 376.35 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanethioamide is sourced from PubChem (CID 63343775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).