3-methyl-5-methylsulfanylisoquinolin-8-amine

C11H12N2S — CID 102714120

IUPAC3-methyl-5-methylsulfanylisoquinolin-8-amine
SMILESCSc1ccc(N)c2cnc(C)cc12
InChIInChI=1S/C11H12N2S/c1-7-5-8-9(6-13-7)10(12)3-4-11(8)14-2/h3-6H,12H2,1-2H3
InChIKeyBHAUKIFAHXHXRC-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.85
Rot. Bonds1

About 3-methyl-5-methylsulfanylisoquinolin-8-amine

3-methyl-5-methylsulfanylisoquinolin-8-amine (PubChem CID 102714120) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 3-methyl-5-methylsulfanylisoquinolin-8-amine.

Molecular Properties

Compound Name3-methyl-5-methylsulfanylisoquinolin-8-amine
PubChem CID102714120
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name3-methyl-5-methylsulfanylisoquinolin-8-amine
SMILESCSc1ccc(N)c2cnc(C)cc12
InChIInChI=1S/C11H12N2S/c1-7-5-8-9(6-13-7)10(12)3-4-11(8)14-2/h3-6H,12H2,1-2H3
InChIKeyBHAUKIFAHXHXRC-UHFFFAOYSA-N
XLogP2.85
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.85
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

Isoquinolin-8-amine
CID 13927912
8-(Methylthio)quinoline
CID 698939
4-Methylsulfanylquinoline
CID 317362
Quinoline, 8-(vinylthio)-
CID 3042205
6-Methanesulfonylquinoline
CID 459628
4-Methyl-6-((trifluoromethyl)thio)quinoline
CID 761219
3-Methylisoquinolin-5-amine
CID 12212055
(3-Propylsulfanyl-quinolin-4-yl)-o-tolyl-amine
CID 9995442
4-Isoquinolin-1-ylsulfanylaniline
CID 81882564
N-isoquinolin-8-ylmethanesulfonamide
CID 57917839
8-(Ethylsulfanyl)quinoline
CID 685505
Quinoline, 3-(methylthio)-
CID 600316

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-methylsulfanylisoquinolin-8-amine?
The IUPAC name of 3-methyl-5-methylsulfanylisoquinolin-8-amine (CID 102714120) is 3-methyl-5-methylsulfanylisoquinolin-8-amine.
What is the SMILES notation for 3-methyl-5-methylsulfanylisoquinolin-8-amine?
The canonical SMILES for 3-methyl-5-methylsulfanylisoquinolin-8-amine is CSc1ccc(N)c2cnc(C)cc12.
What is the InChIKey of 3-methyl-5-methylsulfanylisoquinolin-8-amine?
The InChIKey is BHAUKIFAHXHXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c1-7-5-8-9(6-13-7)10(12)3-4-11(8)14-2/h3-6H,12H2,1-2H3.
What are the key properties of 3-methyl-5-methylsulfanylisoquinolin-8-amine?
3-methyl-5-methylsulfanylisoquinolin-8-amine has a molecular weight of 204.30 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-methylsulfanylisoquinolin-8-amine is sourced from PubChem (CID 102714120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).