1-[6-[(3-bromo-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]-N-methylmethanamine

C13H14BrN3S — CID 80651010

IUPAC1-[6-[(3-bromo-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]-N-methylmethanamine
SMILESCNCc1cnc(Sc2ncccc2Br)c(C)c1
InChIInChI=1S/C13H14BrN3S/c1-9-6-10(7-15-2)8-17-12(9)18-13-11(14)4-3-5-16-13/h3-6,8,15H,7H2,1-2H3
InChIKeyBOWSNIUHEFSXDJ-UHFFFAOYSA-N
MW324.25 g/mol
LogP3.42
Rot. Bonds4

About 1-[6-[(3-bromo-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]-N-methylmethanamine

1-[6-[(3-bromo-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]-N-methylmethanamine (PubChem CID 80651010) has the molecular formula C13H14BrN3S and a molecular weight of 324.25 g/mol. Its IUPAC name is 1-[6-[(3-bromo-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[6-[(3-bromo-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]-N-methylmethanamine
PubChem CID80651010
Molecular FormulaC13H14BrN3S
Molecular Weight324.25 g/mol
Exact Mass323.01
IUPAC Name1-[6-[(3-bromo-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]-N-methylmethanamine
SMILESCNCc1cnc(Sc2ncccc2Br)c(C)c1
InChIInChI=1S/C13H14BrN3S/c1-9-6-10(7-15-2)8-17-12(9)18-13-11(14)4-3-5-16-13/h3-6,8,15H,7H2,1-2H3
InChIKeyBOWSNIUHEFSXDJ-UHFFFAOYSA-N
XLogP3.42
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3-bromo-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]-N-methylmethanamine?
The IUPAC name of 1-[6-[(3-bromo-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]-N-methylmethanamine (CID 80651010) is 1-[6-[(3-bromo-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]-N-methylmethanamine.
What is the SMILES notation for 1-[6-[(3-bromo-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]-N-methylmethanamine?
The canonical SMILES for 1-[6-[(3-bromo-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]-N-methylmethanamine is CNCc1cnc(Sc2ncccc2Br)c(C)c1.
What is the InChIKey of 1-[6-[(3-bromo-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]-N-methylmethanamine?
The InChIKey is BOWSNIUHEFSXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S/c1-9-6-10(7-15-2)8-17-12(9)18-13-11(14)4-3-5-16-13/h3-6,8,15H,7H2,1-2H3.
What are the key properties of 1-[6-[(3-bromo-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]-N-methylmethanamine?
1-[6-[(3-bromo-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]-N-methylmethanamine has a molecular weight of 324.25 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3-bromo-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]-N-methylmethanamine is sourced from PubChem (CID 80651010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).