1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone

C13H17BrN2OS — CID 143218548

IUPAC1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Sc2cc(C)ccc2Br)CC1
InChIInChI=1S/C13H17BrN2OS/c1-10-3-4-12(14)13(9-10)18-16-7-5-15(6-8-16)11(2)17/h3-4,9H,5-8H2,1-2H3
InChIKeyMXMGBGHIIVLQNU-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.93
Rot. Bonds2

About 1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone

1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone (PubChem CID 143218548) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone
PubChem CID143218548
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Sc2cc(C)ccc2Br)CC1
InChIInChI=1S/C13H17BrN2OS/c1-10-3-4-12(14)13(9-10)18-16-7-5-15(6-8-16)11(2)17/h3-4,9H,5-8H2,1-2H3
InChIKeyMXMGBGHIIVLQNU-UHFFFAOYSA-N
XLogP2.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-3-methyl-2-bicyclo[2.2.1]heptanyl)formamide;1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone;ethane
CID 143218547
1-(4-acetylpiperazin-1-yl)-2-(2-bromo-4-methylanilino)ethanone
CID 33163268
1-[4-(2-bromo-5-fluorobenzoyl)piperazin-1-yl]ethanone
CID 24692676
2-(2-bromo-5-methylanilino)-1-pyrrolidin-1-ylethanone
CID 82713605
1-[4-[2-(aminomethyl)-5-methylphenyl]piperazin-1-yl]ethanone
CID 62307234
1-(4-acetylpiperazin-1-yl)-2-(3,5-dimethylanilino)ethanone
CID 108996155
4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid
CID 141382896
1-(4-acetylpiperazin-1-yl)-3-(3-methylphenyl)-2-[(3-methylphenyl)methyl]propan-1-one
CID 110408745
(2-bromo-5-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 80974460
1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone
CID 103706279
1-[4-[1-(4-methylphenyl)ethyl]piperazin-1-yl]ethanone
CID 155201573
(2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 80953724

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone (CID 143218548) is 1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone is CC(=O)N1CCN(Sc2cc(C)ccc2Br)CC1.
What is the InChIKey of 1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone?
The InChIKey is MXMGBGHIIVLQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-10-3-4-12(14)13(9-10)18-16-7-5-15(6-8-16)11(2)17/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone?
1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone has a molecular weight of 329.26 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone is sourced from PubChem (CID 143218548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).