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

C19H14N4OS2 — CID 118714323

IUPAC[2-benzyl-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate
SMILESCOc1ccc(-c2nc3sc(Cc4ccccc4)nn3c2SC#N)cc1
InChIInChI=1S/C19H14N4OS2/c1-24-15-9-7-14(8-10-15)17-18(25-12-20)23-19(21-17)26-16(22-23)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyLHRKETABGCLYLG-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.63
Rot. Bonds5

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

[2-benzyl-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate (PubChem CID 118714323) has the molecular formula C19H14N4OS2 and a molecular weight of 378.48 g/mol. Its IUPAC name is [2-benzyl-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate.

Molecular Properties

Compound Name[2-benzyl-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate
PubChem CID118714323
Molecular FormulaC19H14N4OS2
Molecular Weight378.48 g/mol
Exact Mass378.06
IUPAC Name[2-benzyl-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate
SMILESCOc1ccc(-c2nc3sc(Cc4ccccc4)nn3c2SC#N)cc1
InChIInChI=1S/C19H14N4OS2/c1-24-15-9-7-14(8-10-15)17-18(25-12-20)23-19(21-17)26-16(22-23)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyLHRKETABGCLYLG-UHFFFAOYSA-N
XLogP4.63
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate?
The IUPAC name of [2-benzyl-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate (CID 118714323) is [2-benzyl-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate.
What is the SMILES notation for [2-benzyl-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate?
The canonical SMILES for [2-benzyl-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate is COc1ccc(-c2nc3sc(Cc4ccccc4)nn3c2SC#N)cc1.
What is the InChIKey of [2-benzyl-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate?
The InChIKey is LHRKETABGCLYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4OS2/c1-24-15-9-7-14(8-10-15)17-18(25-12-20)23-19(21-17)26-16(22-23)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of [2-benzyl-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate?
[2-benzyl-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate has a molecular weight of 378.48 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate is sourced from PubChem (CID 118714323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).