3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione

C18H17FN4S2 — CID 2641557

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione
SMILESFc1ccccc1Nc1nn(CN2CCc3ccccc3C2)c(=S)s1
InChIInChI=1S/C18H17FN4S2/c19-15-7-3-4-8-16(15)20-17-21-23(18(24)25-17)12-22-10-9-13-5-1-2-6-14(13)11-22/h1-8H,9-12H2,(H,20,21)
InChIKeyAZKJLMLYWKCGNS-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.57
Rot. Bonds4

About 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione

3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione (PubChem CID 2641557) has the molecular formula C18H17FN4S2 and a molecular weight of 372.49 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione
PubChem CID2641557
Molecular FormulaC18H17FN4S2
Molecular Weight372.49 g/mol
Exact Mass372.09
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione
SMILESFc1ccccc1Nc1nn(CN2CCc3ccccc3C2)c(=S)s1
InChIInChI=1S/C18H17FN4S2/c19-15-7-3-4-8-16(15)20-17-21-23(18(24)25-17)12-22-10-9-13-5-1-2-6-14(13)11-22/h1-8H,9-12H2,(H,20,21)
InChIKeyAZKJLMLYWKCGNS-UHFFFAOYSA-N
XLogP4.57
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
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 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione (CID 2641557) is 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione is Fc1ccccc1Nc1nn(CN2CCc3ccccc3C2)c(=S)s1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione?
The InChIKey is AZKJLMLYWKCGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4S2/c19-15-7-3-4-8-16(15)20-17-21-23(18(24)25-17)12-22-10-9-13-5-1-2-6-14(13)11-22/h1-8H,9-12H2,(H,20,21).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione?
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione has a molecular weight of 372.49 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 2641557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).