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

C18H10N4O2S2 — CID 3045318

IUPAC[2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate
SMILESN#CSc1c(-c2ccccc2)nc2sc(-c3ccc4c(c3)OCO4)nn12
InChIInChI=1S/C18H10N4O2S2/c19-9-25-17-15(11-4-2-1-3-5-11)20-18-22(17)21-16(26-18)12-6-7-13-14(8-12)24-10-23-13/h1-8H,10H2
InChIKeyLBBOPVNOGORIHW-UHFFFAOYSA-N
MW378.44 g/mol
LogP4.43
Rot. Bonds3

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

[2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate (PubChem CID 3045318) has the molecular formula C18H10N4O2S2 and a molecular weight of 378.44 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate
PubChem CID3045318
Molecular FormulaC18H10N4O2S2
Molecular Weight378.44 g/mol
Exact Mass378.02
IUPAC Name[2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate
SMILESN#CSc1c(-c2ccccc2)nc2sc(-c3ccc4c(c3)OCO4)nn12
InChIInChI=1S/C18H10N4O2S2/c19-9-25-17-15(11-4-2-1-3-5-11)20-18-22(17)21-16(26-18)12-6-7-13-14(8-12)24-10-23-13/h1-8H,10H2
InChIKeyLBBOPVNOGORIHW-UHFFFAOYSA-N
XLogP4.43
TPSA72.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate (CID 3045318) is [2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate is N#CSc1c(-c2ccccc2)nc2sc(-c3ccc4c(c3)OCO4)nn12.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate?
The InChIKey is LBBOPVNOGORIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4O2S2/c19-9-25-17-15(11-4-2-1-3-5-11)20-18-22(17)21-16(26-18)12-6-7-13-14(8-12)24-10-23-13/h1-8H,10H2.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate?
[2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate has a molecular weight of 378.44 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate is sourced from PubChem (CID 3045318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).