1-ethylsulfanylisoquinolin-5-amine

C11H12N2S — CID 164655092

IUPAC1-ethylsulfanylisoquinolin-5-amine
SMILESCCSc1nccc2c(N)cccc12
InChIInChI=1S/C11H12N2S/c1-2-14-11-9-4-3-5-10(12)8(9)6-7-13-11/h3-7H,2,12H2,1H3
InChIKeyUAGINZWYHZCPTC-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.93
Rot. Bonds2

About 1-ethylsulfanylisoquinolin-5-amine

1-ethylsulfanylisoquinolin-5-amine (PubChem CID 164655092) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 1-ethylsulfanylisoquinolin-5-amine.

Molecular Properties

Compound Name1-ethylsulfanylisoquinolin-5-amine
PubChem CID164655092
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name1-ethylsulfanylisoquinolin-5-amine
SMILESCCSc1nccc2c(N)cccc12
InChIInChI=1S/C11H12N2S/c1-2-14-11-9-4-3-5-10(12)8(9)6-7-13-11/h3-7H,2,12H2,1H3
InChIKeyUAGINZWYHZCPTC-UHFFFAOYSA-N
XLogP2.93
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanylisoquinolin-5-amine?
The IUPAC name of 1-ethylsulfanylisoquinolin-5-amine (CID 164655092) is 1-ethylsulfanylisoquinolin-5-amine.
What is the SMILES notation for 1-ethylsulfanylisoquinolin-5-amine?
The canonical SMILES for 1-ethylsulfanylisoquinolin-5-amine is CCSc1nccc2c(N)cccc12.
What is the InChIKey of 1-ethylsulfanylisoquinolin-5-amine?
The InChIKey is UAGINZWYHZCPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c1-2-14-11-9-4-3-5-10(12)8(9)6-7-13-11/h3-7H,2,12H2,1H3.
What are the key properties of 1-ethylsulfanylisoquinolin-5-amine?
1-ethylsulfanylisoquinolin-5-amine has a molecular weight of 204.30 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanylisoquinolin-5-amine is sourced from PubChem (CID 164655092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).