2,4,6-tribromo-N-(4-methylsulfanylbutyl)aniline

C11H14Br3NS — CID 103087337

IUPAC2,4,6-tribromo-N-(4-methylsulfanylbutyl)aniline
SMILESCSCCCCNc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C11H14Br3NS/c1-16-5-3-2-4-15-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3
InChIKeyQWUJZQSNUWMVSS-UHFFFAOYSA-N
MW432.02 g/mol
LogP5.53
Rot. Bonds6

About 2,4,6-tribromo-N-(4-methylsulfanylbutyl)aniline

2,4,6-tribromo-N-(4-methylsulfanylbutyl)aniline (PubChem CID 103087337) has the molecular formula C11H14Br3NS and a molecular weight of 432.02 g/mol. Its IUPAC name is 2,4,6-tribromo-N-(4-methylsulfanylbutyl)aniline.

Molecular Properties

Compound Name2,4,6-tribromo-N-(4-methylsulfanylbutyl)aniline
PubChem CID103087337
Molecular FormulaC11H14Br3NS
Molecular Weight432.02 g/mol
Exact Mass428.84
IUPAC Name2,4,6-tribromo-N-(4-methylsulfanylbutyl)aniline
SMILESCSCCCCNc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C11H14Br3NS/c1-16-5-3-2-4-15-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3
InChIKeyQWUJZQSNUWMVSS-UHFFFAOYSA-N
XLogP5.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.02
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-dibromo-4-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103087335
4-bromo-2,6-dichloro-N-(4-methylsulfanylbutyl)aniline
CID 103087339
methyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate
CID 63452023
N',N'-dimethyl-N-(2,4,6-tribromophenyl)propane-1,3-diamine
CID 114525073
3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline
CID 103088379
4-bromo-2-methoxy-6-methyl-N-(3-methylsulfanylpropyl)aniline
CID 60943372
3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile
CID 102817397
2,5-dibromo-N-(3-methylsulfanylpropyl)aniline
CID 43736602
2-bromo-3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103088274
N-methyl-4-(2,4,6-tribromoanilino)butanamide
CID 63891830
2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)aniline
CID 107597873
6-N-ethyl-2-methylsulfanyl-4-N-(4-methylsulfanylbutyl)pyrimidine-4,6-diamine
CID 113488426

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tribromo-N-(4-methylsulfanylbutyl)aniline?
The IUPAC name of 2,4,6-tribromo-N-(4-methylsulfanylbutyl)aniline (CID 103087337) is 2,4,6-tribromo-N-(4-methylsulfanylbutyl)aniline.
What is the SMILES notation for 2,4,6-tribromo-N-(4-methylsulfanylbutyl)aniline?
The canonical SMILES for 2,4,6-tribromo-N-(4-methylsulfanylbutyl)aniline is CSCCCCNc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 2,4,6-tribromo-N-(4-methylsulfanylbutyl)aniline?
The InChIKey is QWUJZQSNUWMVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br3NS/c1-16-5-3-2-4-15-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3.
What are the key properties of 2,4,6-tribromo-N-(4-methylsulfanylbutyl)aniline?
2,4,6-tribromo-N-(4-methylsulfanylbutyl)aniline has a molecular weight of 432.02 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tribromo-N-(4-methylsulfanylbutyl)aniline is sourced from PubChem (CID 103087337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).