5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]isoquinolin-8-amine

C16H15N3S — CID 102924675

IUPAC5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]isoquinolin-8-amine
SMILESCc1cc(C)nc(Sc2ccc(N)c3cnccc23)c1
InChIInChI=1S/C16H15N3S/c1-10-7-11(2)19-16(8-10)20-15-4-3-14(17)13-9-18-6-5-12(13)15/h3-9H,17H2,1-2H3
InChIKeyZSDXVZKJVGNESP-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.98
Rot. Bonds2

About 5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]isoquinolin-8-amine

5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]isoquinolin-8-amine (PubChem CID 102924675) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]isoquinolin-8-amine.

Molecular Properties

Compound Name5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]isoquinolin-8-amine
PubChem CID102924675
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]isoquinolin-8-amine
SMILESCc1cc(C)nc(Sc2ccc(N)c3cnccc23)c1
InChIInChI=1S/C16H15N3S/c1-10-7-11(2)19-16(8-10)20-15-4-3-14(17)13-9-18-6-5-12(13)15/h3-9H,17H2,1-2H3
InChIKeyZSDXVZKJVGNESP-UHFFFAOYSA-N
XLogP3.98
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]isoquinolin-8-amine?
The IUPAC name of 5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]isoquinolin-8-amine (CID 102924675) is 5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]isoquinolin-8-amine.
What is the SMILES notation for 5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]isoquinolin-8-amine?
The canonical SMILES for 5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]isoquinolin-8-amine is Cc1cc(C)nc(Sc2ccc(N)c3cnccc23)c1.
What is the InChIKey of 5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]isoquinolin-8-amine?
The InChIKey is ZSDXVZKJVGNESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-10-7-11(2)19-16(8-10)20-15-4-3-14(17)13-9-18-6-5-12(13)15/h3-9H,17H2,1-2H3.
What are the key properties of 5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]isoquinolin-8-amine?
5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]isoquinolin-8-amine has a molecular weight of 281.38 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]isoquinolin-8-amine is sourced from PubChem (CID 102924675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).