2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione

C18H16N4S2 — CID 17479045

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
SMILESS=c1n(CN2CCc3ccccc3C2)nc2sc3ccccc3n12
InChIInChI=1S/C18H16N4S2/c23-18-21(12-20-10-9-13-5-1-2-6-14(13)11-20)19-17-22(18)15-7-3-4-8-16(15)24-17/h1-8H,9-12H2
InChIKeyUFQRGYKRCHCODV-UHFFFAOYSA-N
MW352.49 g/mol
LogP4.10
Rot. Bonds2

About 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione (PubChem CID 17479045) has the molecular formula C18H16N4S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
PubChem CID17479045
Molecular FormulaC18H16N4S2
Molecular Weight352.49 g/mol
Exact Mass352.08
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
SMILESS=c1n(CN2CCc3ccccc3C2)nc2sc3ccccc3n12
InChIInChI=1S/C18H16N4S2/c23-18-21(12-20-10-9-13-5-1-2-6-14(13)11-20)19-17-22(18)15-7-3-4-8-16(15)24-17/h1-8H,9-12H2
InChIKeyUFQRGYKRCHCODV-UHFFFAOYSA-N
XLogP4.10
TPSA25.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione (CID 17479045) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione is S=c1n(CN2CCc3ccccc3C2)nc2sc3ccccc3n12.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The InChIKey is UFQRGYKRCHCODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S2/c23-18-21(12-20-10-9-13-5-1-2-6-14(13)11-20)19-17-22(18)15-7-3-4-8-16(15)24-17/h1-8H,9-12H2.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione has a molecular weight of 352.49 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione is sourced from PubChem (CID 17479045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).