2-[2-(4-fluorophenyl)sulfanylethyl]-3,4-dihydro-1H-isoquinolin-5-amine

C17H19FN2S — CID 61014282

IUPAC2-[2-(4-fluorophenyl)sulfanylethyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1cccc2c1CCN(CCSc1ccc(F)cc1)C2
InChIInChI=1S/C17H19FN2S/c18-14-4-6-15(7-5-14)21-11-10-20-9-8-16-13(12-20)2-1-3-17(16)19/h1-7H,8-12,19H2
InChIKeyVWBUXZNQXQZNNO-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.56
Rot. Bonds4

About 2-[2-(4-fluorophenyl)sulfanylethyl]-3,4-dihydro-1H-isoquinolin-5-amine

2-[2-(4-fluorophenyl)sulfanylethyl]-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 61014282) has the molecular formula C17H19FN2S and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)sulfanylethyl]-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)sulfanylethyl]-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID61014282
Molecular FormulaC17H19FN2S
Molecular Weight302.42 g/mol
Exact Mass302.13
IUPAC Name2-[2-(4-fluorophenyl)sulfanylethyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1cccc2c1CCN(CCSc1ccc(F)cc1)C2
InChIInChI=1S/C17H19FN2S/c18-14-4-6-15(7-5-14)21-11-10-20-9-8-16-13(12-20)2-1-3-17(16)19/h1-7H,8-12,19H2
InChIKeyVWBUXZNQXQZNNO-UHFFFAOYSA-N
XLogP3.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.56
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 2-[2-(4-fluorophenyl)sulfanylethyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 2-[2-(4-fluorophenyl)sulfanylethyl]-3,4-dihydro-1H-isoquinolin-5-amine (CID 61014282) is 2-[2-(4-fluorophenyl)sulfanylethyl]-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 2-[2-(4-fluorophenyl)sulfanylethyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 2-[2-(4-fluorophenyl)sulfanylethyl]-3,4-dihydro-1H-isoquinolin-5-amine is Nc1cccc2c1CCN(CCSc1ccc(F)cc1)C2.
What is the InChIKey of 2-[2-(4-fluorophenyl)sulfanylethyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is VWBUXZNQXQZNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2S/c18-14-4-6-15(7-5-14)21-11-10-20-9-8-16-13(12-20)2-1-3-17(16)19/h1-7H,8-12,19H2.
What are the key properties of 2-[2-(4-fluorophenyl)sulfanylethyl]-3,4-dihydro-1H-isoquinolin-5-amine?
2-[2-(4-fluorophenyl)sulfanylethyl]-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 302.42 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)sulfanylethyl]-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 61014282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).