2-(4-amino-2-bromophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone

C13H18BrN3OS — CID 82841279

IUPAC2-(4-amino-2-bromophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSc2ccc(N)cc2Br)CC1
InChIInChI=1S/C13H18BrN3OS/c1-16-4-6-17(7-5-16)13(18)9-19-12-3-2-10(15)8-11(12)14/h2-3,8H,4-7,9,15H2,1H3
InChIKeyGSDBHFRBYCLZLV-UHFFFAOYSA-N
MW344.28 g/mol
LogP1.90
Rot. Bonds3

About 2-(4-amino-2-bromophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone

2-(4-amino-2-bromophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 82841279) has the molecular formula C13H18BrN3OS and a molecular weight of 344.28 g/mol. Its IUPAC name is 2-(4-amino-2-bromophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-amino-2-bromophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID82841279
Molecular FormulaC13H18BrN3OS
Molecular Weight344.28 g/mol
Exact Mass343.04
IUPAC Name2-(4-amino-2-bromophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSc2ccc(N)cc2Br)CC1
InChIInChI=1S/C13H18BrN3OS/c1-16-4-6-17(7-5-16)13(18)9-19-12-3-2-10(15)8-11(12)14/h2-3,8H,4-7,9,15H2,1H3
InChIKeyGSDBHFRBYCLZLV-UHFFFAOYSA-N
XLogP1.90
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-fluorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 43303794
2-(4-amino-2-bromophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 82841647
2-(3-aminophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 79133789
2-(4-amino-2-fluorophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 43303800
2-(4-amino-2-bromophenyl)sulfanyl-N-ethyl-N-methylacetamide
CID 82841917
2-(4-amino-2,6-dibromophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 43169638
2-(4-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 43303092
2-(4-amino-2-bromophenyl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 82841898
2-(4-amino-2-bromophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 82840777
2-(4-amino-2-bromophenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 82841648
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 43306100

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-bromophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-amino-2-bromophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone (CID 82841279) is 2-(4-amino-2-bromophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-amino-2-bromophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-amino-2-bromophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CSc2ccc(N)cc2Br)CC1.
What is the InChIKey of 2-(4-amino-2-bromophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is GSDBHFRBYCLZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS/c1-16-4-6-17(7-5-16)13(18)9-19-12-3-2-10(15)8-11(12)14/h2-3,8H,4-7,9,15H2,1H3.
What are the key properties of 2-(4-amino-2-bromophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone?
2-(4-amino-2-bromophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 344.28 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-bromophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 82841279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).