(2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl) thiocyanate

C16H9N3S2 — CID 122229423

IUPAC(2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl) thiocyanate
SMILESN#CSc1c(-c2ccccc2)nc2sc3ccccc3n12
InChIInChI=1S/C16H9N3S2/c17-10-20-15-14(11-6-2-1-3-7-11)18-16-19(15)12-8-4-5-9-13(12)21-16/h1-9H
InChIKeyDKHFUZQUBKBPJH-UHFFFAOYSA-N
MW307.40 g/mol
LogP4.79
Rot. Bonds2

About (2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl) thiocyanate

(2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl) thiocyanate (PubChem CID 122229423) has the molecular formula C16H9N3S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is (2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl) thiocyanate.

Molecular Properties

Compound Name(2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl) thiocyanate
PubChem CID122229423
Molecular FormulaC16H9N3S2
Molecular Weight307.40 g/mol
Exact Mass307.02
IUPAC Name(2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl) thiocyanate
SMILESN#CSc1c(-c2ccccc2)nc2sc3ccccc3n12
InChIInChI=1S/C16H9N3S2/c17-10-20-15-14(11-6-2-1-3-7-11)18-16-19(15)12-8-4-5-9-13(12)21-16/h1-9H
InChIKeyDKHFUZQUBKBPJH-UHFFFAOYSA-N
XLogP4.79
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl) thiocyanate?
The IUPAC name of (2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl) thiocyanate (CID 122229423) is (2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl) thiocyanate.
What is the SMILES notation for (2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl) thiocyanate?
The canonical SMILES for (2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl) thiocyanate is N#CSc1c(-c2ccccc2)nc2sc3ccccc3n12.
What is the InChIKey of (2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl) thiocyanate?
The InChIKey is DKHFUZQUBKBPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3S2/c17-10-20-15-14(11-6-2-1-3-7-11)18-16-19(15)12-8-4-5-9-13(12)21-16/h1-9H.
What are the key properties of (2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl) thiocyanate?
(2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl) thiocyanate has a molecular weight of 307.40 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl) thiocyanate is sourced from PubChem (CID 122229423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).