3-bromo-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline

C13H14BrN3S — CID 62580146

IUPAC3-bromo-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline
SMILESCc1cnc(SCCNc2cccc(Br)c2)nc1
InChIInChI=1S/C13H14BrN3S/c1-10-8-16-13(17-9-10)18-6-5-15-12-4-2-3-11(14)7-12/h2-4,7-9,15H,5-6H2,1H3
InChIKeyNZKTWYLKBJIJTK-UHFFFAOYSA-N
MW324.25 g/mol
LogP3.75
Rot. Bonds5

About 3-bromo-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline

3-bromo-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline (PubChem CID 62580146) has the molecular formula C13H14BrN3S and a molecular weight of 324.25 g/mol. Its IUPAC name is 3-bromo-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline
PubChem CID62580146
Molecular FormulaC13H14BrN3S
Molecular Weight324.25 g/mol
Exact Mass323.01
IUPAC Name3-bromo-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline
SMILESCc1cnc(SCCNc2cccc(Br)c2)nc1
InChIInChI=1S/C13H14BrN3S/c1-10-8-16-13(17-9-10)18-6-5-15-12-4-2-3-11(14)7-12/h2-4,7-9,15H,5-6H2,1H3
InChIKeyNZKTWYLKBJIJTK-UHFFFAOYSA-N
XLogP3.75
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
CID 62580858
3-bromo-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]aniline
CID 62582268
4-chloro-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline
CID 62581395
4-methyl-N-(2-pyrimidin-2-ylsulfanylethyl)aniline
CID 62577972
3-bromo-N-[2-(3-chlorophenyl)sulfanylethyl]aniline
CID 63517274
3-methyl-N-(2-quinazolin-4-ylsulfanylethyl)aniline
CID 62576801
3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]aniline
CID 62577310
N-[2-(3-bromophenyl)sulfanylethyl]-3-chloroaniline
CID 63516478
N-[(4-bromothiophen-2-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylethanamine
CID 55092254
3-bromo-N-[2-(2-methylsulfonylethylsulfanyl)ethyl]aniline
CID 63658722
3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]aniline
CID 62564004
3-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline
CID 62581906

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline?
The IUPAC name of 3-bromo-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline (CID 62580146) is 3-bromo-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline.
What is the SMILES notation for 3-bromo-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline?
The canonical SMILES for 3-bromo-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline is Cc1cnc(SCCNc2cccc(Br)c2)nc1.
What is the InChIKey of 3-bromo-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline?
The InChIKey is NZKTWYLKBJIJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S/c1-10-8-16-13(17-9-10)18-6-5-15-12-4-2-3-11(14)7-12/h2-4,7-9,15H,5-6H2,1H3.
What are the key properties of 3-bromo-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline?
3-bromo-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline has a molecular weight of 324.25 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline is sourced from PubChem (CID 62580146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).