(2-benzyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate

C18H12N4S2 — CID 118714322

IUPAC(2-benzyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate
SMILESN#CSc1c(-c2ccccc2)nc2sc(Cc3ccccc3)nn12
InChIInChI=1S/C18H12N4S2/c19-12-23-17-16(14-9-5-2-6-10-14)20-18-22(17)21-15(24-18)11-13-7-3-1-4-8-13/h1-10H,11H2
InChIKeySPOALTQVZZUEBB-UHFFFAOYSA-N
MW348.46 g/mol
LogP4.62
Rot. Bonds4

About (2-benzyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate

(2-benzyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate (PubChem CID 118714322) has the molecular formula C18H12N4S2 and a molecular weight of 348.46 g/mol. Its IUPAC name is (2-benzyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate.

Molecular Properties

Compound Name(2-benzyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate
PubChem CID118714322
Molecular FormulaC18H12N4S2
Molecular Weight348.46 g/mol
Exact Mass348.05
IUPAC Name(2-benzyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate
SMILESN#CSc1c(-c2ccccc2)nc2sc(Cc3ccccc3)nn12
InChIInChI=1S/C18H12N4S2/c19-12-23-17-16(14-9-5-2-6-10-14)20-18-22(17)21-15(24-18)11-13-7-3-1-4-8-13/h1-10H,11H2
InChIKeySPOALTQVZZUEBB-UHFFFAOYSA-N
XLogP4.62
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-benzyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate?
The IUPAC name of (2-benzyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate (CID 118714322) is (2-benzyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate.
What is the SMILES notation for (2-benzyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate?
The canonical SMILES for (2-benzyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate is N#CSc1c(-c2ccccc2)nc2sc(Cc3ccccc3)nn12.
What is the InChIKey of (2-benzyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate?
The InChIKey is SPOALTQVZZUEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4S2/c19-12-23-17-16(14-9-5-2-6-10-14)20-18-22(17)21-15(24-18)11-13-7-3-1-4-8-13/h1-10H,11H2.
What are the key properties of (2-benzyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate?
(2-benzyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate has a molecular weight of 348.46 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate is sourced from PubChem (CID 118714322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).