6-propylsulfanylisoquinolin-5-amine

C12H14N2S — CID 106948782

IUPAC6-propylsulfanylisoquinolin-5-amine
SMILESCCCSc1ccc2cnccc2c1N
InChIInChI=1S/C12H14N2S/c1-2-7-15-11-4-3-9-8-14-6-5-10(9)12(11)13/h3-6,8H,2,7,13H2,1H3
InChIKeyUELNVZXLUDWQSS-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.32
Rot. Bonds3

About 6-propylsulfanylisoquinolin-5-amine

6-propylsulfanylisoquinolin-5-amine (PubChem CID 106948782) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 6-propylsulfanylisoquinolin-5-amine.

Molecular Properties

Compound Name6-propylsulfanylisoquinolin-5-amine
PubChem CID106948782
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name6-propylsulfanylisoquinolin-5-amine
SMILESCCCSc1ccc2cnccc2c1N
InChIInChI=1S/C12H14N2S/c1-2-7-15-11-4-3-9-8-14-6-5-10(9)12(11)13/h3-6,8H,2,7,13H2,1H3
InChIKeyUELNVZXLUDWQSS-UHFFFAOYSA-N
XLogP3.32
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.32
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

3-(5-aminoisoquinolin-6-yl)sulfanylpropan-1-ol
CID 106948839
6-[(4-chlorophenyl)methylsulfanyl]isoquinolin-5-amine
CID 106948852
6-N-methyl-6-N-(4-methylsulfanylbutan-2-yl)isoquinoline-5,6-diamine
CID 106948452
6-N-methyl-6-N-(2-methylsulfanylethyl)isoquinoline-5,6-diamine
CID 106948345
6-N-butyl-6-N-ethylisoquinoline-5,6-diamine
CID 106947469
6-N-ethyl-6-N-(2-methylpropyl)isoquinoline-5,6-diamine
CID 106947622
6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]isoquinolin-5-amine
CID 106948847
6-ethylsulfonylisoquinolin-5-amine
CID 106948752
6-(3,4-dichlorophenyl)sulfanylisoquinolin-5-amine
CID 106948836
1-[(5-aminoisoquinolin-6-yl)amino]pentan-2-ol
CID 106948429
6-(2-methylpropoxy)isoquinolin-5-amine
CID 106948601
3,8-phenanthroline
CID 13064691

Frequently Asked Questions

What is the IUPAC name of 6-propylsulfanylisoquinolin-5-amine?
The IUPAC name of 6-propylsulfanylisoquinolin-5-amine (CID 106948782) is 6-propylsulfanylisoquinolin-5-amine.
What is the SMILES notation for 6-propylsulfanylisoquinolin-5-amine?
The canonical SMILES for 6-propylsulfanylisoquinolin-5-amine is CCCSc1ccc2cnccc2c1N.
What is the InChIKey of 6-propylsulfanylisoquinolin-5-amine?
The InChIKey is UELNVZXLUDWQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-2-7-15-11-4-3-9-8-14-6-5-10(9)12(11)13/h3-6,8H,2,7,13H2,1H3.
What are the key properties of 6-propylsulfanylisoquinolin-5-amine?
6-propylsulfanylisoquinolin-5-amine has a molecular weight of 218.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propylsulfanylisoquinolin-5-amine is sourced from PubChem (CID 106948782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).