3-bromo-8-(2-methylphenyl)sulfanylquinolin-5-amine

C16H13BrN2S — CID 106949970

IUPAC3-bromo-8-(2-methylphenyl)sulfanylquinolin-5-amine
SMILESCc1ccccc1Sc1ccc(N)c2cc(Br)cnc12
InChIInChI=1S/C16H13BrN2S/c1-10-4-2-3-5-14(10)20-15-7-6-13(18)12-8-11(17)9-19-16(12)15/h2-9H,18H2,1H3
InChIKeyPJLAALSNYGHOLK-UHFFFAOYSA-N
MW345.27 g/mol
LogP5.04
Rot. Bonds2

About 3-bromo-8-(2-methylphenyl)sulfanylquinolin-5-amine

3-bromo-8-(2-methylphenyl)sulfanylquinolin-5-amine (PubChem CID 106949970) has the molecular formula C16H13BrN2S and a molecular weight of 345.27 g/mol. Its IUPAC name is 3-bromo-8-(2-methylphenyl)sulfanylquinolin-5-amine.

Molecular Properties

Compound Name3-bromo-8-(2-methylphenyl)sulfanylquinolin-5-amine
PubChem CID106949970
Molecular FormulaC16H13BrN2S
Molecular Weight345.27 g/mol
Exact Mass344.00
IUPAC Name3-bromo-8-(2-methylphenyl)sulfanylquinolin-5-amine
SMILESCc1ccccc1Sc1ccc(N)c2cc(Br)cnc12
InChIInChI=1S/C16H13BrN2S/c1-10-4-2-3-5-14(10)20-15-7-6-13(18)12-8-11(17)9-19-16(12)15/h2-9H,18H2,1H3
InChIKeyPJLAALSNYGHOLK-UHFFFAOYSA-N
XLogP5.04
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.27
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-8-phenylsulfanylquinolin-5-amine
CID 106949932
3-bromo-8-pyridin-2-ylsulfanylquinolin-5-amine
CID 106949945
3-bromo-8-[(5-bromo-2-pyridinyl)sulfanyl]quinolin-5-amine
CID 106950003
3-bromo-8-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]quinolin-5-amine
CID 106949983
3-bromo-8-(2,5-dichlorophenyl)sulfanylquinolin-5-amine
CID 106949938
3-bromo-8-(1,3-thiazol-2-ylsulfanyl)quinolin-5-amine
CID 106949975
3-bromo-8-(1-methyltetrazol-5-yl)sulfanylquinolin-5-amine
CID 106949934
3-bromo-8-[2-(diethylamino)ethylsulfanyl]quinolin-5-amine
CID 106950007
4-methyl-6-(2-methylphenyl)sulfanylpyridin-3-amine
CID 79176562
3-bromo-8-N-phenylquinoline-5,8-diamine
CID 106948943
3-bromo-8-(2-methoxyphenoxy)quinolin-5-amine
CID 106949789
3-bromo-8-(4-fluoro-2-methylphenoxy)quinolin-5-amine
CID 106949902

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-(2-methylphenyl)sulfanylquinolin-5-amine?
The IUPAC name of 3-bromo-8-(2-methylphenyl)sulfanylquinolin-5-amine (CID 106949970) is 3-bromo-8-(2-methylphenyl)sulfanylquinolin-5-amine.
What is the SMILES notation for 3-bromo-8-(2-methylphenyl)sulfanylquinolin-5-amine?
The canonical SMILES for 3-bromo-8-(2-methylphenyl)sulfanylquinolin-5-amine is Cc1ccccc1Sc1ccc(N)c2cc(Br)cnc12.
What is the InChIKey of 3-bromo-8-(2-methylphenyl)sulfanylquinolin-5-amine?
The InChIKey is PJLAALSNYGHOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2S/c1-10-4-2-3-5-14(10)20-15-7-6-13(18)12-8-11(17)9-19-16(12)15/h2-9H,18H2,1H3.
What are the key properties of 3-bromo-8-(2-methylphenyl)sulfanylquinolin-5-amine?
3-bromo-8-(2-methylphenyl)sulfanylquinolin-5-amine has a molecular weight of 345.27 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(2-methylphenyl)sulfanylquinolin-5-amine is sourced from PubChem (CID 106949970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).