6-N-methyl-6-N-(2-methylsulfanylethyl)isoquinoline-5,6-diamine

C13H17N3S — CID 106948345

IUPAC6-N-methyl-6-N-(2-methylsulfanylethyl)isoquinoline-5,6-diamine
SMILESCSCCN(C)c1ccc2cnccc2c1N
InChIInChI=1S/C13H17N3S/c1-16(7-8-17-2)12-4-3-10-9-15-6-5-11(10)13(12)14/h3-6,9H,7-8,14H2,1-2H3
InChIKeyNZECJWCMWREDAY-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.62
Rot. Bonds4

About 6-N-methyl-6-N-(2-methylsulfanylethyl)isoquinoline-5,6-diamine

6-N-methyl-6-N-(2-methylsulfanylethyl)isoquinoline-5,6-diamine (PubChem CID 106948345) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 6-N-methyl-6-N-(2-methylsulfanylethyl)isoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-methyl-6-N-(2-methylsulfanylethyl)isoquinoline-5,6-diamine
PubChem CID106948345
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name6-N-methyl-6-N-(2-methylsulfanylethyl)isoquinoline-5,6-diamine
SMILESCSCCN(C)c1ccc2cnccc2c1N
InChIInChI=1S/C13H17N3S/c1-16(7-8-17-2)12-4-3-10-9-15-6-5-11(10)13(12)14/h3-6,9H,7-8,14H2,1-2H3
InChIKeyNZECJWCMWREDAY-UHFFFAOYSA-N
XLogP2.62
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-N-methyl-6-N-(4-methylsulfanylbutan-2-yl)isoquinoline-5,6-diamine
CID 106948452
6-N-[(4-fluorophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine
CID 106947676
6-N-methyl-6-N-[(1-methylimidazol-2-yl)methyl]isoquinoline-5,6-diamine
CID 106948056
6-N-methyl-6-N-[(3-methylphenyl)methyl]isoquinoline-5,6-diamine
CID 106947745
6-N-butyl-6-N-ethylisoquinoline-5,6-diamine
CID 106947469
6-N-[(3-bromophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine
CID 106947750
6-N-[2-(dimethylamino)ethyl]-6-N-(2-methylpropyl)isoquinoline-5,6-diamine
CID 106947905
6-propylsulfanylisoquinolin-5-amine
CID 106948782
6-N-cycloheptyl-6-N-methylisoquinoline-5,6-diamine
CID 106947696
6-N-[4-(dimethylamino)butan-2-yl]isoquinoline-5,6-diamine
CID 106947839
6-N-ethyl-6-N-(2-methylpropyl)isoquinoline-5,6-diamine
CID 106947622
2-[(5-aminoisoquinolin-6-yl)-(2-methoxyethyl)amino]ethanol
CID 106948402

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-6-N-(2-methylsulfanylethyl)isoquinoline-5,6-diamine?
The IUPAC name of 6-N-methyl-6-N-(2-methylsulfanylethyl)isoquinoline-5,6-diamine (CID 106948345) is 6-N-methyl-6-N-(2-methylsulfanylethyl)isoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-methyl-6-N-(2-methylsulfanylethyl)isoquinoline-5,6-diamine?
The canonical SMILES for 6-N-methyl-6-N-(2-methylsulfanylethyl)isoquinoline-5,6-diamine is CSCCN(C)c1ccc2cnccc2c1N.
What is the InChIKey of 6-N-methyl-6-N-(2-methylsulfanylethyl)isoquinoline-5,6-diamine?
The InChIKey is NZECJWCMWREDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-16(7-8-17-2)12-4-3-10-9-15-6-5-11(10)13(12)14/h3-6,9H,7-8,14H2,1-2H3.
What are the key properties of 6-N-methyl-6-N-(2-methylsulfanylethyl)isoquinoline-5,6-diamine?
6-N-methyl-6-N-(2-methylsulfanylethyl)isoquinoline-5,6-diamine has a molecular weight of 247.37 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-6-N-(2-methylsulfanylethyl)isoquinoline-5,6-diamine is sourced from PubChem (CID 106948345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).