[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-dithiazol-3-ylidene]-dimethylazanium

C13H16N3S2+ — CID 3812203

IUPAC[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-dithiazol-3-ylidene]-dimethylazanium
SMILESC[N+](C)=c1nc(N2CCc3ccccc3C2)ss1
InChIInChI=1S/C13H16N3S2/c1-15(2)12-14-13(18-17-12)16-8-7-10-5-3-4-6-11(10)9-16/h3-6H,7-9H2,1-2H3/q+1
InChIKeyIVSFEQFIVBBLCO-UHFFFAOYSA-N
MW278.43 g/mol
LogP1.80
Rot. Bonds1

About [5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-dithiazol-3-ylidene]-dimethylazanium

[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-dithiazol-3-ylidene]-dimethylazanium (PubChem CID 3812203) has the molecular formula C13H16N3S2+ and a molecular weight of 278.43 g/mol. Its IUPAC name is [5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-dithiazol-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-dithiazol-3-ylidene]-dimethylazanium
PubChem CID3812203
Molecular FormulaC13H16N3S2+
Molecular Weight278.43 g/mol
Exact Mass278.08
IUPAC Name[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-dithiazol-3-ylidene]-dimethylazanium
SMILESC[N+](C)=c1nc(N2CCc3ccccc3C2)ss1
InChIInChI=1S/C13H16N3S2/c1-15(2)12-14-13(18-17-12)16-8-7-10-5-3-4-6-11(10)9-16/h3-6H,7-9H2,1-2H3/q+1
InChIKeyIVSFEQFIVBBLCO-UHFFFAOYSA-N
XLogP1.80
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-dithiazol-3-ylidene]-dimethylazanium?
The IUPAC name of [5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-dithiazol-3-ylidene]-dimethylazanium (CID 3812203) is [5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-dithiazol-3-ylidene]-dimethylazanium.
What is the SMILES notation for [5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-dithiazol-3-ylidene]-dimethylazanium?
The canonical SMILES for [5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-dithiazol-3-ylidene]-dimethylazanium is C[N+](C)=c1nc(N2CCc3ccccc3C2)ss1.
What is the InChIKey of [5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-dithiazol-3-ylidene]-dimethylazanium?
The InChIKey is IVSFEQFIVBBLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N3S2/c1-15(2)12-14-13(18-17-12)16-8-7-10-5-3-4-6-11(10)9-16/h3-6H,7-9H2,1-2H3/q+1.
What are the key properties of [5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-dithiazol-3-ylidene]-dimethylazanium?
[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-dithiazol-3-ylidene]-dimethylazanium has a molecular weight of 278.43 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-dithiazol-3-ylidene]-dimethylazanium is sourced from PubChem (CID 3812203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).