4-bromo-N-(2-methylsulfanylethyl)aniline

C9H12BrNS — CID 62579741

IUPAC4-bromo-N-(2-methylsulfanylethyl)aniline
SMILESCSCCNc1ccc(Br)cc1
InChIInChI=1S/C9H12BrNS/c1-12-7-6-11-9-4-2-8(10)3-5-9/h2-5,11H,6-7H2,1H3
InChIKeyHWRUSMJKUONLEU-UHFFFAOYSA-N
MW246.17 g/mol
LogP3.22
Rot. Bonds4

About 4-bromo-N-(2-methylsulfanylethyl)aniline

4-bromo-N-(2-methylsulfanylethyl)aniline (PubChem CID 62579741) has the molecular formula C9H12BrNS and a molecular weight of 246.17 g/mol. Its IUPAC name is 4-bromo-N-(2-methylsulfanylethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(2-methylsulfanylethyl)aniline
PubChem CID62579741
Molecular FormulaC9H12BrNS
Molecular Weight246.17 g/mol
Exact Mass244.99
IUPAC Name4-bromo-N-(2-methylsulfanylethyl)aniline
SMILESCSCCNc1ccc(Br)cc1
InChIInChI=1S/C9H12BrNS/c1-12-7-6-11-9-4-2-8(10)3-5-9/h2-5,11H,6-7H2,1H3
InChIKeyHWRUSMJKUONLEU-UHFFFAOYSA-N
XLogP3.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-N-(2-methylsulfanylethyl)aniline 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

4-bromo-N-[2-(4-methylphenyl)sulfanylethyl]aniline
CID 55194583
4-bromo-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline
CID 62581712
N-[2-(4-bromophenyl)sulfanylethyl]aniline
CID 55092644
(1S)-1-(4-bromophenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 104863352
N-(4-bromophenyl)-3-methylsulfanylpropanamide
CID 43082407
4-bromo-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
CID 62577652
4-bromo-N-(2-propoxyethyl)aniline
CID 62582650
6-bromo-N-(2-methylsulfanylethyl)quinolin-2-amine
CID 133391748
1-[2-amino-5-(2-methylsulfanylethylamino)phenyl]ethanone
CID 104612845
5-[2-(4-bromoanilino)ethylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63737334
3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline
CID 103088379
4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43762796

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-methylsulfanylethyl)aniline?
The IUPAC name of 4-bromo-N-(2-methylsulfanylethyl)aniline (CID 62579741) is 4-bromo-N-(2-methylsulfanylethyl)aniline.
What is the SMILES notation for 4-bromo-N-(2-methylsulfanylethyl)aniline?
The canonical SMILES for 4-bromo-N-(2-methylsulfanylethyl)aniline is CSCCNc1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(2-methylsulfanylethyl)aniline?
The InChIKey is HWRUSMJKUONLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNS/c1-12-7-6-11-9-4-2-8(10)3-5-9/h2-5,11H,6-7H2,1H3.
What are the key properties of 4-bromo-N-(2-methylsulfanylethyl)aniline?
4-bromo-N-(2-methylsulfanylethyl)aniline has a molecular weight of 246.17 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-methylsulfanylethyl)aniline is sourced from PubChem (CID 62579741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).