4-bromo-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline

C13H14BrN3S — CID 62581712

IUPAC4-bromo-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline
SMILESCc1ccnc(SCCNc2ccc(Br)cc2)n1
InChIInChI=1S/C13H14BrN3S/c1-10-6-7-16-13(17-10)18-9-8-15-12-4-2-11(14)3-5-12/h2-7,15H,8-9H2,1H3
InChIKeyNWYHFCBUHCOGIC-UHFFFAOYSA-N
MW324.25 g/mol
LogP3.75
Rot. Bonds5

About 4-bromo-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline

4-bromo-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline (PubChem CID 62581712) has the molecular formula C13H14BrN3S and a molecular weight of 324.25 g/mol. Its IUPAC name is 4-bromo-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline
PubChem CID62581712
Molecular FormulaC13H14BrN3S
Molecular Weight324.25 g/mol
Exact Mass323.01
IUPAC Name4-bromo-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline
SMILESCc1ccnc(SCCNc2ccc(Br)cc2)n1
InChIInChI=1S/C13H14BrN3S/c1-10-6-7-16-13(17-10)18-9-8-15-12-4-2-11(14)3-5-12/h2-7,15H,8-9H2,1H3
InChIKeyNWYHFCBUHCOGIC-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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline?
The IUPAC name of 4-bromo-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline (CID 62581712) is 4-bromo-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline.
What is the SMILES notation for 4-bromo-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline?
The canonical SMILES for 4-bromo-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline is Cc1ccnc(SCCNc2ccc(Br)cc2)n1.
What is the InChIKey of 4-bromo-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline?
The InChIKey is NWYHFCBUHCOGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S/c1-10-6-7-16-13(17-10)18-9-8-15-12-4-2-11(14)3-5-12/h2-7,15H,8-9H2,1H3.
What are the key properties of 4-bromo-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline?
4-bromo-N-[2-(4-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 4-bromo-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline is sourced from PubChem (CID 62581712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).