2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanethioamide

C11H16BrN3O2S3 — CID 63342077

IUPAC2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(S(=O)(=O)c2sccc2Br)CC1
InChIInChI=1S/C11H16BrN3O2S3/c1-8(10(13)18)14-3-5-15(6-4-14)20(16,17)11-9(12)2-7-19-11/h2,7-8H,3-6H2,1H3,(H2,13,18)
InChIKeyMUMUCKHKKDODCN-UHFFFAOYSA-N
MW398.37 g/mol
LogP1.49
Rot. Bonds4

About 2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanethioamide

2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanethioamide (PubChem CID 63342077) has the molecular formula C11H16BrN3O2S3 and a molecular weight of 398.37 g/mol. Its IUPAC name is 2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanethioamide
PubChem CID63342077
Molecular FormulaC11H16BrN3O2S3
Molecular Weight398.37 g/mol
Exact Mass396.96
IUPAC Name2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(S(=O)(=O)c2sccc2Br)CC1
InChIInChI=1S/C11H16BrN3O2S3/c1-8(10(13)18)14-3-5-15(6-4-14)20(16,17)11-9(12)2-7-19-11/h2,7-8H,3-6H2,1H3,(H2,13,18)
InChIKeyMUMUCKHKKDODCN-UHFFFAOYSA-N
XLogP1.49
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile
CID 63340736
1-(3-bromothiophen-2-yl)sulfonylpiperidine
CID 61072332
2-(4-sulfamoylpiperazin-1-yl)propanethioamide
CID 114959183
1-(3-bromothiophen-2-yl)sulfonyl-4-propylpiperazine
CID 61062865
1-(3-bromothiophen-2-yl)sulfonylpiperidin-4-one
CID 61074164
N-[1-(3-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-2-methylpropanamide
CID 61073192
2-[4-(2-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]propanethioamide
CID 104709938
1-(3-bromothiophen-2-yl)sulfonylpiperazine;hydrochloride
CID 119961497
1-(3-bromothiophen-2-yl)sulfonylpyrrolidine-3,4-diol
CID 106672713
1-(3-bromothiophen-2-yl)sulfonyl-4-(2-chloroethyl)piperazine
CID 63397514
1-(3-bromothiophen-2-yl)sulfonylazetidin-3-ol
CID 63104958
8-(3-bromothiophen-2-yl)sulfonyl-8-azaspiro[4.5]decane
CID 63162262

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanethioamide (CID 63342077) is 2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanethioamide is CC(C(N)=S)N1CCN(S(=O)(=O)c2sccc2Br)CC1.
What is the InChIKey of 2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanethioamide?
The InChIKey is MUMUCKHKKDODCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2S3/c1-8(10(13)18)14-3-5-15(6-4-14)20(16,17)11-9(12)2-7-19-11/h2,7-8H,3-6H2,1H3,(H2,13,18).
What are the key properties of 2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanethioamide?
2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanethioamide has a molecular weight of 398.37 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanethioamide is sourced from PubChem (CID 63342077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).