2,5-dibromo-N-(2-phenylsulfanylethyl)aniline

C14H13Br2NS — CID 79222849

IUPAC2,5-dibromo-N-(2-phenylsulfanylethyl)aniline
SMILESBrc1ccc(Br)c(NCCSc2ccccc2)c1
InChIInChI=1S/C14H13Br2NS/c15-11-6-7-13(16)14(10-11)17-8-9-18-12-4-2-1-3-5-12/h1-7,10,17H,8-9H2
InChIKeyMYOVCGSHLLJXHF-UHFFFAOYSA-N
MW387.14 g/mol
LogP5.42
Rot. Bonds5

About 2,5-dibromo-N-(2-phenylsulfanylethyl)aniline

2,5-dibromo-N-(2-phenylsulfanylethyl)aniline (PubChem CID 79222849) has the molecular formula C14H13Br2NS and a molecular weight of 387.14 g/mol. Its IUPAC name is 2,5-dibromo-N-(2-phenylsulfanylethyl)aniline.

Molecular Properties

Compound Name2,5-dibromo-N-(2-phenylsulfanylethyl)aniline
PubChem CID79222849
Molecular FormulaC14H13Br2NS
Molecular Weight387.14 g/mol
Exact Mass384.91
IUPAC Name2,5-dibromo-N-(2-phenylsulfanylethyl)aniline
SMILESBrc1ccc(Br)c(NCCSc2ccccc2)c1
InChIInChI=1S/C14H13Br2NS/c15-11-6-7-13(16)14(10-11)17-8-9-18-12-4-2-1-3-5-12/h1-7,10,17H,8-9H2
InChIKeyMYOVCGSHLLJXHF-UHFFFAOYSA-N
XLogP5.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.14
LogP ≤ 55.42
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

5-bromo-2-(2-phenylsulfanylethylamino)benzonitrile
CID 82708092
4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 60667122
2-bromo-N-(2-naphthalen-2-ylsulfanylethyl)aniline
CID 63515639
N-[2-(4-bromophenyl)sulfanylethyl]aniline
CID 55092644
N-[2-(4-bromophenyl)sulfanylethyl]-2-methylaniline
CID 63517764
2,5-dibromo-N-(3-methylsulfanylpropyl)aniline
CID 43736602
2-(2,5-dibromoanilino)ethanol
CID 61467228
2,5-dibromo-N-(3-phenylprop-2-ynyl)aniline
CID 63492916
2-(2-phenylsulfanylethylamino)benzenesulfonamide;hydrochloride
CID 142779207
3-bromo-N-(2-phenylsulfanylethyl)pyridin-2-amine
CID 61375421
4-fluoro-2-iodo-N-(2-phenylsulfanylethyl)aniline
CID 79769087
N-(2,4-dibromophenyl)-4-phenylsulfanylbutanamide
CID 3694417

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(2-phenylsulfanylethyl)aniline?
The IUPAC name of 2,5-dibromo-N-(2-phenylsulfanylethyl)aniline (CID 79222849) is 2,5-dibromo-N-(2-phenylsulfanylethyl)aniline.
What is the SMILES notation for 2,5-dibromo-N-(2-phenylsulfanylethyl)aniline?
The canonical SMILES for 2,5-dibromo-N-(2-phenylsulfanylethyl)aniline is Brc1ccc(Br)c(NCCSc2ccccc2)c1.
What is the InChIKey of 2,5-dibromo-N-(2-phenylsulfanylethyl)aniline?
The InChIKey is MYOVCGSHLLJXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NS/c15-11-6-7-13(16)14(10-11)17-8-9-18-12-4-2-1-3-5-12/h1-7,10,17H,8-9H2.
What are the key properties of 2,5-dibromo-N-(2-phenylsulfanylethyl)aniline?
2,5-dibromo-N-(2-phenylsulfanylethyl)aniline has a molecular weight of 387.14 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(2-phenylsulfanylethyl)aniline is sourced from PubChem (CID 79222849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).