(2-acetamido-1,3-thiazol-4-yl) thiocyanate

C6H5N3OS2 — CID 134938418

IUPAC(2-acetamido-1,3-thiazol-4-yl) thiocyanate
SMILESCC(=O)Nc1nc(SC#N)cs1
InChIInChI=1S/C6H5N3OS2/c1-4(10)8-6-9-5(2-11-6)12-3-7/h2H,1H3,(H,8,9,10)
InChIKeyPJCZVWCHCLHJBZ-UHFFFAOYSA-N
MW199.26 g/mol
LogP1.67
Rot. Bonds2

About (2-acetamido-1,3-thiazol-4-yl) thiocyanate

(2-acetamido-1,3-thiazol-4-yl) thiocyanate (PubChem CID 134938418) has the molecular formula C6H5N3OS2 and a molecular weight of 199.26 g/mol. Its IUPAC name is (2-acetamido-1,3-thiazol-4-yl) thiocyanate.

Molecular Properties

Compound Name(2-acetamido-1,3-thiazol-4-yl) thiocyanate
PubChem CID134938418
Molecular FormulaC6H5N3OS2
Molecular Weight199.26 g/mol
Exact Mass198.99
IUPAC Name(2-acetamido-1,3-thiazol-4-yl) thiocyanate
SMILESCC(=O)Nc1nc(SC#N)cs1
InChIInChI=1S/C6H5N3OS2/c1-4(10)8-6-9-5(2-11-6)12-3-7/h2H,1H3,(H,8,9,10)
InChIKeyPJCZVWCHCLHJBZ-UHFFFAOYSA-N
XLogP1.67
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
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-acetamido-1,3-thiazol-4-yl) thiocyanate?
The IUPAC name of (2-acetamido-1,3-thiazol-4-yl) thiocyanate (CID 134938418) is (2-acetamido-1,3-thiazol-4-yl) thiocyanate.
What is the SMILES notation for (2-acetamido-1,3-thiazol-4-yl) thiocyanate?
The canonical SMILES for (2-acetamido-1,3-thiazol-4-yl) thiocyanate is CC(=O)Nc1nc(SC#N)cs1.
What is the InChIKey of (2-acetamido-1,3-thiazol-4-yl) thiocyanate?
The InChIKey is PJCZVWCHCLHJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3OS2/c1-4(10)8-6-9-5(2-11-6)12-3-7/h2H,1H3,(H,8,9,10).
What are the key properties of (2-acetamido-1,3-thiazol-4-yl) thiocyanate?
(2-acetamido-1,3-thiazol-4-yl) thiocyanate has a molecular weight of 199.26 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-1,3-thiazol-4-yl) thiocyanate is sourced from PubChem (CID 134938418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).