2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylsulfanylbenzonitrile

C17H17N3S — CID 114524382

IUPAC2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(N2CCc3cccc(N)c3C2)c1C#N
InChIInChI=1S/C17H17N3S/c1-21-17-7-3-6-16(13(17)10-18)20-9-8-12-4-2-5-15(19)14(12)11-20/h2-7H,8-9,11,19H2,1H3
InChIKeyXVFAOSBFEAOKOY-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.43
Rot. Bonds2

About 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylsulfanylbenzonitrile

2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylsulfanylbenzonitrile (PubChem CID 114524382) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylsulfanylbenzonitrile
PubChem CID114524382
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(N2CCc3cccc(N)c3C2)c1C#N
InChIInChI=1S/C17H17N3S/c1-21-17-7-3-6-16(13(17)10-18)20-9-8-12-4-2-5-15(19)14(12)11-20/h2-7H,8-9,11,19H2,1H3
InChIKeyXVFAOSBFEAOKOY-UHFFFAOYSA-N
XLogP3.43
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylsulfanylbenzonitrile (CID 114524382) is 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylsulfanylbenzonitrile is CSc1cccc(N2CCc3cccc(N)c3C2)c1C#N.
What is the InChIKey of 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylsulfanylbenzonitrile?
The InChIKey is XVFAOSBFEAOKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-21-17-7-3-6-16(13(17)10-18)20-9-8-12-4-2-5-15(19)14(12)11-20/h2-7H,8-9,11,19H2,1H3.
What are the key properties of 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylsulfanylbenzonitrile?
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylsulfanylbenzonitrile has a molecular weight of 295.41 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 114524382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).