2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanethioamide

C11H16BrN3O2S3 — CID 79988846

IUPAC2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanethioamide
SMILESCc1cc(S(=O)(=O)N2CCN(CC(N)=S)CC2)sc1Br
InChIInChI=1S/C11H16BrN3O2S3/c1-8-6-10(19-11(8)12)20(16,17)15-4-2-14(3-5-15)7-9(13)18/h6H,2-5,7H2,1H3,(H2,13,18)
InChIKeyQAEOFIBMPAYCRV-UHFFFAOYSA-N
MW398.37 g/mol
LogP1.41
Rot. Bonds4

About 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanethioamide

2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanethioamide (PubChem CID 79988846) has the molecular formula C11H16BrN3O2S3 and a molecular weight of 398.37 g/mol. Its IUPAC name is 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanethioamide
PubChem CID79988846
Molecular FormulaC11H16BrN3O2S3
Molecular Weight398.37 g/mol
Exact Mass396.96
IUPAC Name2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanethioamide
SMILESCc1cc(S(=O)(=O)N2CCN(CC(N)=S)CC2)sc1Br
InChIInChI=1S/C11H16BrN3O2S3/c1-8-6-10(19-11(8)12)20(16,17)15-4-2-14(3-5-15)7-9(13)18/h6H,2-5,7H2,1H3,(H2,13,18)
InChIKeyQAEOFIBMPAYCRV-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
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

1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 79926328
2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]ethanethioamide
CID 86592560
4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
CID 80672635
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine
CID 79995171
2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid
CID 79997725
4-(5-bromo-4-methylthiophen-2-yl)sulfonyl-1,4-thiazepane
CID 79930783
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-ethylpiperidine-4-carboxylic acid
CID 79997730
3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
CID 79997724
1-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978133
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-N,4-dimethylpiperidin-4-amine
CID 115304703
(3S)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-amine
CID 124517018
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol
CID 103896891

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanethioamide (CID 79988846) is 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanethioamide is Cc1cc(S(=O)(=O)N2CCN(CC(N)=S)CC2)sc1Br.
What is the InChIKey of 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanethioamide?
The InChIKey is QAEOFIBMPAYCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2S3/c1-8-6-10(19-11(8)12)20(16,17)15-4-2-14(3-5-15)7-9(13)18/h6H,2-5,7H2,1H3,(H2,13,18).
What are the key properties of 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanethioamide?
2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanethioamide has a molecular weight of 398.37 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanethioamide is sourced from PubChem (CID 79988846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).