5-(3-fluorophenyl)sulfanyl-3-methylisoquinolin-8-amine

C16H13FN2S — CID 102714159

IUPAC5-(3-fluorophenyl)sulfanyl-3-methylisoquinolin-8-amine
SMILESCc1cc2c(Sc3cccc(F)c3)ccc(N)c2cn1
InChIInChI=1S/C16H13FN2S/c1-10-7-13-14(9-19-10)15(18)5-6-16(13)20-12-4-2-3-11(17)8-12/h2-9H,18H2,1H3
InChIKeyUEKSKUPGWXRQPT-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.42
Rot. Bonds2

About 5-(3-fluorophenyl)sulfanyl-3-methylisoquinolin-8-amine

5-(3-fluorophenyl)sulfanyl-3-methylisoquinolin-8-amine (PubChem CID 102714159) has the molecular formula C16H13FN2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-(3-fluorophenyl)sulfanyl-3-methylisoquinolin-8-amine.

Molecular Properties

Compound Name5-(3-fluorophenyl)sulfanyl-3-methylisoquinolin-8-amine
PubChem CID102714159
Molecular FormulaC16H13FN2S
Molecular Weight284.36 g/mol
Exact Mass284.08
IUPAC Name5-(3-fluorophenyl)sulfanyl-3-methylisoquinolin-8-amine
SMILESCc1cc2c(Sc3cccc(F)c3)ccc(N)c2cn1
InChIInChI=1S/C16H13FN2S/c1-10-7-13-14(9-19-10)15(18)5-6-16(13)20-12-4-2-3-11(17)8-12/h2-9H,18H2,1H3
InChIKeyUEKSKUPGWXRQPT-UHFFFAOYSA-N
XLogP4.42
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.42
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 5-(3-fluorophenyl)sulfanyl-3-methylisoquinolin-8-amine?
The IUPAC name of 5-(3-fluorophenyl)sulfanyl-3-methylisoquinolin-8-amine (CID 102714159) is 5-(3-fluorophenyl)sulfanyl-3-methylisoquinolin-8-amine.
What is the SMILES notation for 5-(3-fluorophenyl)sulfanyl-3-methylisoquinolin-8-amine?
The canonical SMILES for 5-(3-fluorophenyl)sulfanyl-3-methylisoquinolin-8-amine is Cc1cc2c(Sc3cccc(F)c3)ccc(N)c2cn1.
What is the InChIKey of 5-(3-fluorophenyl)sulfanyl-3-methylisoquinolin-8-amine?
The InChIKey is UEKSKUPGWXRQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2S/c1-10-7-13-14(9-19-10)15(18)5-6-16(13)20-12-4-2-3-11(17)8-12/h2-9H,18H2,1H3.
What are the key properties of 5-(3-fluorophenyl)sulfanyl-3-methylisoquinolin-8-amine?
5-(3-fluorophenyl)sulfanyl-3-methylisoquinolin-8-amine has a molecular weight of 284.36 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)sulfanyl-3-methylisoquinolin-8-amine is sourced from PubChem (CID 102714159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).