N-(3-bromo-5-methylphenyl)sulfanylethanamine

C9H12BrNS — CID 166983128

IUPACN-(3-bromo-5-methylphenyl)sulfanylethanamine
SMILESCCNSc1cc(C)cc(Br)c1
InChIInChI=1S/C9H12BrNS/c1-3-11-12-9-5-7(2)4-8(10)6-9/h4-6,11H,3H2,1-2H3
InChIKeyAQGJZYJJOPIPGL-UHFFFAOYSA-N
MW246.17 g/mol
LogP3.37
Rot. Bonds3

About N-(3-bromo-5-methylphenyl)sulfanylethanamine

N-(3-bromo-5-methylphenyl)sulfanylethanamine (PubChem CID 166983128) has the molecular formula C9H12BrNS and a molecular weight of 246.17 g/mol. Its IUPAC name is N-(3-bromo-5-methylphenyl)sulfanylethanamine.

Molecular Properties

Compound NameN-(3-bromo-5-methylphenyl)sulfanylethanamine
PubChem CID166983128
Molecular FormulaC9H12BrNS
Molecular Weight246.17 g/mol
Exact Mass244.99
IUPAC NameN-(3-bromo-5-methylphenyl)sulfanylethanamine
SMILESCCNSc1cc(C)cc(Br)c1
InChIInChI=1S/C9H12BrNS/c1-3-11-12-9-5-7(2)4-8(10)6-9/h4-6,11H,3H2,1-2H3
InChIKeyAQGJZYJJOPIPGL-UHFFFAOYSA-N
XLogP3.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-bromo-5-methylphenyl)sulfanylethanamine 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

N-(3-bromo-5-methylphenyl)sulfanylmethanamine
CID 166983055
1-bromo-3-methyl-5-methylsulfanylbenzene;ethane;ethene
CID 144805202
1-bromo-3,5-dimethylbenzene;methane;1,3,5-trimethylbenzene
CID 159079937
1-bromo-3,5-dimethylbenzene;ethane
CID 144646164
1-bromo-3-ethyl-5-methylbenzene;ethane
CID 142064327
3-bromo-5-methyl-N-pentan-3-ylbenzamide
CID 104851702
N-(4-but-3-enyl-3,5-difluorophenyl)sulfanylethanamine
CID 155217665
2-bromo-1-N,3-N-diethyl-5-methylbenzene-1,3-diamine
CID 174639511
N-[(3-bromo-5-methylphenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 104851277
3-(3-bromo-5-methylphenyl)propanenitrile
CID 84789585
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
3-bromo-5-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline
CID 107582495

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methylphenyl)sulfanylethanamine?
The IUPAC name of N-(3-bromo-5-methylphenyl)sulfanylethanamine (CID 166983128) is N-(3-bromo-5-methylphenyl)sulfanylethanamine.
What is the SMILES notation for N-(3-bromo-5-methylphenyl)sulfanylethanamine?
The canonical SMILES for N-(3-bromo-5-methylphenyl)sulfanylethanamine is CCNSc1cc(C)cc(Br)c1.
What is the InChIKey of N-(3-bromo-5-methylphenyl)sulfanylethanamine?
The InChIKey is AQGJZYJJOPIPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNS/c1-3-11-12-9-5-7(2)4-8(10)6-9/h4-6,11H,3H2,1-2H3.
What are the key properties of N-(3-bromo-5-methylphenyl)sulfanylethanamine?
N-(3-bromo-5-methylphenyl)sulfanylethanamine has a molecular weight of 246.17 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-methylphenyl)sulfanylethanamine is sourced from PubChem (CID 166983128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).