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

C11H7N5O2S3 — CID 10520917

IUPAC(6-phenyl-2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate
SMILESN#CSc1c(-c2ccccc2)nc2sc(S(N)(=O)=O)nn12
InChIInChI=1S/C11H7N5O2S3/c12-6-19-9-8(7-4-2-1-3-5-7)14-10-16(9)15-11(20-10)21(13,17)18/h1-5H,(H2,13,17,18)
InChIKeyQRWBDWGMQWBLHY-UHFFFAOYSA-N
MW337.41 g/mol
LogP1.68
Rot. Bonds3

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

(6-phenyl-2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate (PubChem CID 10520917) has the molecular formula C11H7N5O2S3 and a molecular weight of 337.41 g/mol. Its IUPAC name is (6-phenyl-2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate.

Molecular Properties

Compound Name(6-phenyl-2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate
PubChem CID10520917
Molecular FormulaC11H7N5O2S3
Molecular Weight337.41 g/mol
Exact Mass336.98
IUPAC Name(6-phenyl-2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate
SMILESN#CSc1c(-c2ccccc2)nc2sc(S(N)(=O)=O)nn12
InChIInChI=1S/C11H7N5O2S3/c12-6-19-9-8(7-4-2-1-3-5-7)14-10-16(9)15-11(20-10)21(13,17)18/h1-5H,(H2,13,17,18)
InChIKeyQRWBDWGMQWBLHY-UHFFFAOYSA-N
XLogP1.68
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-naphthalen-2-ylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
CID 21110221
[2-(1-hydroxyethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazol-5-yl] thiocyanate
CID 138982743
6-(4-phenyl-1,2-oxazol-3-yl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
CID 68797550
(2-amino-4-phenyl-1,3-thiazol-5-yl) thiocyanate
CID 687958
6-(3-phenyl-1,2-oxazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
CID 21110249
(6-cyano-2-phenylimidazo[1,2-a]pyridin-3-yl) thiocyanate
CID 122229422
6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
CID 10125443
2-ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219003
(7-chloro-2-phenylimidazo[1,2-a]pyridin-3-yl) thiocyanate
CID 162411635
6-bromo-5-[5-(4-nitrophenyl)furan-2-yl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
CID 68799443
N-[4-(2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 10150754
6-ethyl-5-methylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide;hydrobromide
CID 45264112

Frequently Asked Questions

What is the IUPAC name of (6-phenyl-2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate?
The IUPAC name of (6-phenyl-2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate (CID 10520917) is (6-phenyl-2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate.
What is the SMILES notation for (6-phenyl-2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate?
The canonical SMILES for (6-phenyl-2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate is N#CSc1c(-c2ccccc2)nc2sc(S(N)(=O)=O)nn12.
What is the InChIKey of (6-phenyl-2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate?
The InChIKey is QRWBDWGMQWBLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O2S3/c12-6-19-9-8(7-4-2-1-3-5-7)14-10-16(9)15-11(20-10)21(13,17)18/h1-5H,(H2,13,17,18).
What are the key properties of (6-phenyl-2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate?
(6-phenyl-2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate has a molecular weight of 337.41 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenyl-2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate is sourced from PubChem (CID 10520917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).