4-bromo-2-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline

C11H9BrClN3S — CID 103054991

IUPAC4-bromo-2-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline
SMILESNc1ccc(Br)cc1SCc1cnc(Cl)cn1
InChIInChI=1S/C11H9BrClN3S/c12-7-1-2-9(14)10(3-7)17-6-8-4-16-11(13)5-15-8/h1-5H,6,14H2
InChIKeyAMZLLHMCXAXHNO-UHFFFAOYSA-N
MW330.64 g/mol
LogP3.77
Rot. Bonds3

About 4-bromo-2-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline

4-bromo-2-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline (PubChem CID 103054991) has the molecular formula C11H9BrClN3S and a molecular weight of 330.64 g/mol. Its IUPAC name is 4-bromo-2-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline
PubChem CID103054991
Molecular FormulaC11H9BrClN3S
Molecular Weight330.64 g/mol
Exact Mass328.94
IUPAC Name4-bromo-2-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline
SMILESNc1ccc(Br)cc1SCc1cnc(Cl)cn1
InChIInChI=1S/C11H9BrClN3S/c12-7-1-2-9(14)10(3-7)17-6-8-4-16-11(13)5-15-8/h1-5H,6,14H2
InChIKeyAMZLLHMCXAXHNO-UHFFFAOYSA-N
XLogP3.77
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.64
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline
CID 103054963
4-bromo-2-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline
CID 79533944
4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline
CID 113471038
2-chloro-5-[(2,4-dimethylphenyl)sulfanylmethyl]pyrazine
CID 103055013
4-bromo-2-[(1-methyltriazol-4-yl)methylsulfanyl]aniline
CID 107043527
4-bromo-2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline
CID 79533903
4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79533626
4-bromo-2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline
CID 79533612
4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025
4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 79533457
4-chloro-2-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]aniline
CID 116519589
3-[(2-amino-5-bromophenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79533537

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline?
The IUPAC name of 4-bromo-2-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline (CID 103054991) is 4-bromo-2-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-bromo-2-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-bromo-2-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline is Nc1ccc(Br)cc1SCc1cnc(Cl)cn1.
What is the InChIKey of 4-bromo-2-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline?
The InChIKey is AMZLLHMCXAXHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3S/c12-7-1-2-9(14)10(3-7)17-6-8-4-16-11(13)5-15-8/h1-5H,6,14H2.
What are the key properties of 4-bromo-2-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline?
4-bromo-2-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline has a molecular weight of 330.64 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 103054991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).