5-bromo-3-[4-(dimethylaminosulfanyl)phenyl]pyridin-2-amine

C13H14BrN3S — CID 164859575

IUPAC5-bromo-3-[4-(dimethylaminosulfanyl)phenyl]pyridin-2-amine
SMILESCN(C)Sc1ccc(-c2cc(Br)cnc2N)cc1
InChIInChI=1S/C13H14BrN3S/c1-17(2)18-11-5-3-9(4-6-11)12-7-10(14)8-16-13(12)15/h3-8H,1-2H3,(H2,15,16)
InChIKeyPMXJTDSQMJAWPG-UHFFFAOYSA-N
MW324.25 g/mol
LogP3.66
Rot. Bonds3

About 5-bromo-3-[4-(dimethylaminosulfanyl)phenyl]pyridin-2-amine

5-bromo-3-[4-(dimethylaminosulfanyl)phenyl]pyridin-2-amine (PubChem CID 164859575) has the molecular formula C13H14BrN3S and a molecular weight of 324.25 g/mol. Its IUPAC name is 5-bromo-3-[4-(dimethylaminosulfanyl)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-3-[4-(dimethylaminosulfanyl)phenyl]pyridin-2-amine
PubChem CID164859575
Molecular FormulaC13H14BrN3S
Molecular Weight324.25 g/mol
Exact Mass323.01
IUPAC Name5-bromo-3-[4-(dimethylaminosulfanyl)phenyl]pyridin-2-amine
SMILESCN(C)Sc1ccc(-c2cc(Br)cnc2N)cc1
InChIInChI=1S/C13H14BrN3S/c1-17(2)18-11-5-3-9(4-6-11)12-7-10(14)8-16-13(12)15/h3-8H,1-2H3,(H2,15,16)
InChIKeyPMXJTDSQMJAWPG-UHFFFAOYSA-N
XLogP3.66
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[4-(dimethylaminosulfanyl)phenyl]pyridin-2-amine?
The IUPAC name of 5-bromo-3-[4-(dimethylaminosulfanyl)phenyl]pyridin-2-amine (CID 164859575) is 5-bromo-3-[4-(dimethylaminosulfanyl)phenyl]pyridin-2-amine.
What is the SMILES notation for 5-bromo-3-[4-(dimethylaminosulfanyl)phenyl]pyridin-2-amine?
The canonical SMILES for 5-bromo-3-[4-(dimethylaminosulfanyl)phenyl]pyridin-2-amine is CN(C)Sc1ccc(-c2cc(Br)cnc2N)cc1.
What is the InChIKey of 5-bromo-3-[4-(dimethylaminosulfanyl)phenyl]pyridin-2-amine?
The InChIKey is PMXJTDSQMJAWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S/c1-17(2)18-11-5-3-9(4-6-11)12-7-10(14)8-16-13(12)15/h3-8H,1-2H3,(H2,15,16).
What are the key properties of 5-bromo-3-[4-(dimethylaminosulfanyl)phenyl]pyridin-2-amine?
5-bromo-3-[4-(dimethylaminosulfanyl)phenyl]pyridin-2-amine has a molecular weight of 324.25 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-(dimethylaminosulfanyl)phenyl]pyridin-2-amine is sourced from PubChem (CID 164859575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).