2-methyl-6-(methylamino)-4-sulfanylisoquinolin-1-one

C11H12N2OS — CID 88535077

IUPAC2-methyl-6-(methylamino)-4-sulfanylisoquinolin-1-one
SMILESCNc1ccc2c(=O)n(C)cc(S)c2c1
InChIInChI=1S/C11H12N2OS/c1-12-7-3-4-8-9(5-7)10(15)6-13(2)11(8)14/h3-6,12,15H,1-2H3
InChIKeyUQTFGXGNVJTMMH-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.87
Rot. Bonds1

About 2-methyl-6-(methylamino)-4-sulfanylisoquinolin-1-one

2-methyl-6-(methylamino)-4-sulfanylisoquinolin-1-one (PubChem CID 88535077) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 2-methyl-6-(methylamino)-4-sulfanylisoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-6-(methylamino)-4-sulfanylisoquinolin-1-one
PubChem CID88535077
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name2-methyl-6-(methylamino)-4-sulfanylisoquinolin-1-one
SMILESCNc1ccc2c(=O)n(C)cc(S)c2c1
InChIInChI=1S/C11H12N2OS/c1-12-7-3-4-8-9(5-7)10(15)6-13(2)11(8)14/h3-6,12,15H,1-2H3
InChIKeyUQTFGXGNVJTMMH-UHFFFAOYSA-N
XLogP1.87
TPSA34.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(methylamino)-4-sulfanylisoquinolin-1-one?
The IUPAC name of 2-methyl-6-(methylamino)-4-sulfanylisoquinolin-1-one (CID 88535077) is 2-methyl-6-(methylamino)-4-sulfanylisoquinolin-1-one.
What is the SMILES notation for 2-methyl-6-(methylamino)-4-sulfanylisoquinolin-1-one?
The canonical SMILES for 2-methyl-6-(methylamino)-4-sulfanylisoquinolin-1-one is CNc1ccc2c(=O)n(C)cc(S)c2c1.
What is the InChIKey of 2-methyl-6-(methylamino)-4-sulfanylisoquinolin-1-one?
The InChIKey is UQTFGXGNVJTMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-12-7-3-4-8-9(5-7)10(15)6-13(2)11(8)14/h3-6,12,15H,1-2H3.
What are the key properties of 2-methyl-6-(methylamino)-4-sulfanylisoquinolin-1-one?
2-methyl-6-(methylamino)-4-sulfanylisoquinolin-1-one has a molecular weight of 220.30 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(methylamino)-4-sulfanylisoquinolin-1-one is sourced from PubChem (CID 88535077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).