3-bromo-4-methylsulfanyl-2-propan-2-ylaniline

C10H14BrNS — CID 67572445

IUPAC3-bromo-4-methylsulfanyl-2-propan-2-ylaniline
SMILESCSc1ccc(N)c(C(C)C)c1Br
InChIInChI=1S/C10H14BrNS/c1-6(2)9-7(12)4-5-8(13-3)10(9)11/h4-6H,12H2,1-3H3
InChIKeyGAMIBUXHFGSZFI-UHFFFAOYSA-N
MW260.20 g/mol
LogP3.88
Rot. Bonds2

About 3-bromo-4-methylsulfanyl-2-propan-2-ylaniline

3-bromo-4-methylsulfanyl-2-propan-2-ylaniline (PubChem CID 67572445) has the molecular formula C10H14BrNS and a molecular weight of 260.20 g/mol. Its IUPAC name is 3-bromo-4-methylsulfanyl-2-propan-2-ylaniline.

Molecular Properties

Compound Name3-bromo-4-methylsulfanyl-2-propan-2-ylaniline
PubChem CID67572445
Molecular FormulaC10H14BrNS
Molecular Weight260.20 g/mol
Exact Mass259.00
IUPAC Name3-bromo-4-methylsulfanyl-2-propan-2-ylaniline
SMILESCSc1ccc(N)c(C(C)C)c1Br
InChIInChI=1S/C10H14BrNS/c1-6(2)9-7(12)4-5-8(13-3)10(9)11/h4-6H,12H2,1-3H3
InChIKeyGAMIBUXHFGSZFI-UHFFFAOYSA-N
XLogP3.88
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-4-methylsulfanyl-2-propan-2-ylaniline 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-bromo-1-methylsulfanyl-4-nitro-3-propan-2-ylbenzene
CID 67571058
3-propan-2-ylbenzene-1,2,4-triamine
CID 66850331
2-methylsulfanyl-4-propan-2-ylaniline
CID 18427733
4-bromo-2-fluoro-5-methyl-3-propan-2-ylaniline
CID 176725034
2-bromo-6-fluoro-3-methylsulfanylphenol
CID 118993315
4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylaniline
CID 21327477
7-fluoro-1-propan-2-ylnaphthalen-2-amine
CID 115057667
4-amino-3-propan-2-yl-1H-pyridin-2-one
CID 147790863
3,4-bis(ethenyl)-2-propan-2-ylaniline
CID 144871801
6-bromo-2-propan-2-ylpyridin-3-amine
CID 141017784
6-bromo-2-methyl-3-methylsulfanylpyridine
CID 175568544
4-propan-2-ylbenzene-1,2,3-triamine
CID 163998803

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methylsulfanyl-2-propan-2-ylaniline?
The IUPAC name of 3-bromo-4-methylsulfanyl-2-propan-2-ylaniline (CID 67572445) is 3-bromo-4-methylsulfanyl-2-propan-2-ylaniline.
What is the SMILES notation for 3-bromo-4-methylsulfanyl-2-propan-2-ylaniline?
The canonical SMILES for 3-bromo-4-methylsulfanyl-2-propan-2-ylaniline is CSc1ccc(N)c(C(C)C)c1Br.
What is the InChIKey of 3-bromo-4-methylsulfanyl-2-propan-2-ylaniline?
The InChIKey is GAMIBUXHFGSZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNS/c1-6(2)9-7(12)4-5-8(13-3)10(9)11/h4-6H,12H2,1-3H3.
What are the key properties of 3-bromo-4-methylsulfanyl-2-propan-2-ylaniline?
3-bromo-4-methylsulfanyl-2-propan-2-ylaniline has a molecular weight of 260.20 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methylsulfanyl-2-propan-2-ylaniline is sourced from PubChem (CID 67572445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).