3-(5-bromo-4-methylthiophen-2-yl)-4-methylaniline

C12H12BrNS — CID 79995629

IUPAC3-(5-bromo-4-methylthiophen-2-yl)-4-methylaniline
SMILESCc1ccc(N)cc1-c1cc(C)c(Br)s1
InChIInChI=1S/C12H12BrNS/c1-7-3-4-9(14)6-10(7)11-5-8(2)12(13)15-11/h3-6H,14H2,1-2H3
InChIKeyXJMVOPRJILOWEV-UHFFFAOYSA-N
MW282.21 g/mol
LogP4.38
Rot. Bonds1

About 3-(5-bromo-4-methylthiophen-2-yl)-4-methylaniline

3-(5-bromo-4-methylthiophen-2-yl)-4-methylaniline (PubChem CID 79995629) has the molecular formula C12H12BrNS and a molecular weight of 282.21 g/mol. Its IUPAC name is 3-(5-bromo-4-methylthiophen-2-yl)-4-methylaniline.

Molecular Properties

Compound Name3-(5-bromo-4-methylthiophen-2-yl)-4-methylaniline
PubChem CID79995629
Molecular FormulaC12H12BrNS
Molecular Weight282.21 g/mol
Exact Mass280.99
IUPAC Name3-(5-bromo-4-methylthiophen-2-yl)-4-methylaniline
SMILESCc1ccc(N)cc1-c1cc(C)c(Br)s1
InChIInChI=1S/C12H12BrNS/c1-7-3-4-9(14)6-10(7)11-5-8(2)12(13)15-11/h3-6H,14H2,1-2H3
InChIKeyXJMVOPRJILOWEV-UHFFFAOYSA-N
XLogP4.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(5-bromo-4-methylthiophen-2-yl)-4-methylaniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-methylthiophen-2-yl)-4-methylaniline?
The IUPAC name of 3-(5-bromo-4-methylthiophen-2-yl)-4-methylaniline (CID 79995629) is 3-(5-bromo-4-methylthiophen-2-yl)-4-methylaniline.
What is the SMILES notation for 3-(5-bromo-4-methylthiophen-2-yl)-4-methylaniline?
The canonical SMILES for 3-(5-bromo-4-methylthiophen-2-yl)-4-methylaniline is Cc1ccc(N)cc1-c1cc(C)c(Br)s1.
What is the InChIKey of 3-(5-bromo-4-methylthiophen-2-yl)-4-methylaniline?
The InChIKey is XJMVOPRJILOWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNS/c1-7-3-4-9(14)6-10(7)11-5-8(2)12(13)15-11/h3-6H,14H2,1-2H3.
What are the key properties of 3-(5-bromo-4-methylthiophen-2-yl)-4-methylaniline?
3-(5-bromo-4-methylthiophen-2-yl)-4-methylaniline has a molecular weight of 282.21 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-methylthiophen-2-yl)-4-methylaniline is sourced from PubChem (CID 79995629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).