3-bromo-4-(quinolin-4-ylmethylsulfanyl)aniline

C16H13BrN2S — CID 82840672

IUPAC3-bromo-4-(quinolin-4-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2ccnc3ccccc23)c(Br)c1
InChIInChI=1S/C16H13BrN2S/c17-14-9-12(18)5-6-16(14)20-10-11-7-8-19-15-4-2-1-3-13(11)15/h1-9H,10,18H2
InChIKeyKRFBALZZDDNXGU-UHFFFAOYSA-N
MW345.27 g/mol
LogP4.87
Rot. Bonds3

About 3-bromo-4-(quinolin-4-ylmethylsulfanyl)aniline

3-bromo-4-(quinolin-4-ylmethylsulfanyl)aniline (PubChem CID 82840672) has the molecular formula C16H13BrN2S and a molecular weight of 345.27 g/mol. Its IUPAC name is 3-bromo-4-(quinolin-4-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(quinolin-4-ylmethylsulfanyl)aniline
PubChem CID82840672
Molecular FormulaC16H13BrN2S
Molecular Weight345.27 g/mol
Exact Mass344.00
IUPAC Name3-bromo-4-(quinolin-4-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2ccnc3ccccc23)c(Br)c1
InChIInChI=1S/C16H13BrN2S/c17-14-9-12(18)5-6-16(14)20-10-11-7-8-19-15-4-2-1-3-13(11)15/h1-9H,10,18H2
InChIKeyKRFBALZZDDNXGU-UHFFFAOYSA-N
XLogP4.87
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 54.87
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

5-methyl-2-(quinolin-4-ylmethylsulfanyl)aniline
CID 79234908
3-bromo-4-(quinolin-8-ylmethylsulfanyl)aniline
CID 82841915
4-chloro-2-(quinolin-4-ylmethylsulfanyl)aniline
CID 79529000
2-(quinolin-4-ylmethylsulfanyl)phenol
CID 79240202
3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]aniline
CID 103173254
4-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-bromoaniline
CID 82841096
3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 82841027
3-fluoro-4-(quinolin-4-ylmethoxy)aniline
CID 79235627
3-bromo-4-[(2,6-dichlorophenyl)methylsulfanyl]aniline
CID 82840673
quinolin-4-ylmethyl N'-aminocarbamimidothioate
CID 79240810
1-[4-(quinolin-4-ylmethylsulfanyl)phenyl]ethanol
CID 79232543
3-bromo-4-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 82838568

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(quinolin-4-ylmethylsulfanyl)aniline?
The IUPAC name of 3-bromo-4-(quinolin-4-ylmethylsulfanyl)aniline (CID 82840672) is 3-bromo-4-(quinolin-4-ylmethylsulfanyl)aniline.
What is the SMILES notation for 3-bromo-4-(quinolin-4-ylmethylsulfanyl)aniline?
The canonical SMILES for 3-bromo-4-(quinolin-4-ylmethylsulfanyl)aniline is Nc1ccc(SCc2ccnc3ccccc23)c(Br)c1.
What is the InChIKey of 3-bromo-4-(quinolin-4-ylmethylsulfanyl)aniline?
The InChIKey is KRFBALZZDDNXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2S/c17-14-9-12(18)5-6-16(14)20-10-11-7-8-19-15-4-2-1-3-13(11)15/h1-9H,10,18H2.
What are the key properties of 3-bromo-4-(quinolin-4-ylmethylsulfanyl)aniline?
3-bromo-4-(quinolin-4-ylmethylsulfanyl)aniline has a molecular weight of 345.27 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(quinolin-4-ylmethylsulfanyl)aniline is sourced from PubChem (CID 82840672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).