2-(4-bromo-2-methylphenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone

C15H21BrN2OS — CID 119539427

IUPAC2-(4-bromo-2-methylphenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
SMILESCNCC1CCN(C(=O)CSc2ccc(Br)cc2C)C1
InChIInChI=1S/C15H21BrN2OS/c1-11-7-13(16)3-4-14(11)20-10-15(19)18-6-5-12(9-18)8-17-2/h3-4,7,12,17H,5-6,8-10H2,1-2H3
InChIKeyOAGZVIVGRPCJID-UHFFFAOYSA-N
MW357.32 g/mol
LogP2.92
Rot. Bonds5

About 2-(4-bromo-2-methylphenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone

2-(4-bromo-2-methylphenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone (PubChem CID 119539427) has the molecular formula C15H21BrN2OS and a molecular weight of 357.32 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
PubChem CID119539427
Molecular FormulaC15H21BrN2OS
Molecular Weight357.32 g/mol
Exact Mass356.06
IUPAC Name2-(4-bromo-2-methylphenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
SMILESCNCC1CCN(C(=O)CSc2ccc(Br)cc2C)C1
InChIInChI=1S/C15H21BrN2OS/c1-11-7-13(16)3-4-14(11)20-10-15(19)18-6-5-12(9-18)8-17-2/h3-4,7,12,17H,5-6,8-10H2,1-2H3
InChIKeyOAGZVIVGRPCJID-UHFFFAOYSA-N
XLogP2.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromo-2-methylphenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957029
2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029886
2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119636073
1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 43239598
(3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120263
2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 60634872
2-[4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide
CID 78803723
3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119540605
3-(4-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119541459
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromo-2-methylphenyl)sulfanylethanone;hydrochloride
CID 120655926
ethyl 4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazine-1-carboxylate
CID 55348247
1-[1-(4-bromo-2-methylphenyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 62511575

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone (CID 119539427) is 2-(4-bromo-2-methylphenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone is CNCC1CCN(C(=O)CSc2ccc(Br)cc2C)C1.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is OAGZVIVGRPCJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2OS/c1-11-7-13(16)3-4-14(11)20-10-15(19)18-6-5-12(9-18)8-17-2/h3-4,7,12,17H,5-6,8-10H2,1-2H3.
What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
2-(4-bromo-2-methylphenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 357.32 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 119539427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).