(2-amino-1,3-benzoxazol-6-yl) thiocyanate

C8H5N3OS — CID 151351062

IUPAC(2-amino-1,3-benzoxazol-6-yl) thiocyanate
SMILESN#CSc1ccc2nc(N)oc2c1
InChIInChI=1S/C8H5N3OS/c9-4-13-5-1-2-6-7(3-5)12-8(10)11-6/h1-3H,(H2,10,11)
InChIKeyOMMSAFMPIFIYKP-UHFFFAOYSA-N
MW191.22 g/mol
LogP1.98
Rot. Bonds1

About (2-amino-1,3-benzoxazol-6-yl) thiocyanate

(2-amino-1,3-benzoxazol-6-yl) thiocyanate (PubChem CID 151351062) has the molecular formula C8H5N3OS and a molecular weight of 191.22 g/mol. Its IUPAC name is (2-amino-1,3-benzoxazol-6-yl) thiocyanate.

Molecular Properties

Compound Name(2-amino-1,3-benzoxazol-6-yl) thiocyanate
PubChem CID151351062
Molecular FormulaC8H5N3OS
Molecular Weight191.22 g/mol
Exact Mass191.02
IUPAC Name(2-amino-1,3-benzoxazol-6-yl) thiocyanate
SMILESN#CSc1ccc2nc(N)oc2c1
InChIInChI=1S/C8H5N3OS/c9-4-13-5-1-2-6-7(3-5)12-8(10)11-6/h1-3H,(H2,10,11)
InChIKeyOMMSAFMPIFIYKP-UHFFFAOYSA-N
XLogP1.98
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 51.98
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-amino-1,3-benzoxazol-6-yl) thiocyanate?
The IUPAC name of (2-amino-1,3-benzoxazol-6-yl) thiocyanate (CID 151351062) is (2-amino-1,3-benzoxazol-6-yl) thiocyanate.
What is the SMILES notation for (2-amino-1,3-benzoxazol-6-yl) thiocyanate?
The canonical SMILES for (2-amino-1,3-benzoxazol-6-yl) thiocyanate is N#CSc1ccc2nc(N)oc2c1.
What is the InChIKey of (2-amino-1,3-benzoxazol-6-yl) thiocyanate?
The InChIKey is OMMSAFMPIFIYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3OS/c9-4-13-5-1-2-6-7(3-5)12-8(10)11-6/h1-3H,(H2,10,11).
What are the key properties of (2-amino-1,3-benzoxazol-6-yl) thiocyanate?
(2-amino-1,3-benzoxazol-6-yl) thiocyanate has a molecular weight of 191.22 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-benzoxazol-6-yl) thiocyanate is sourced from PubChem (CID 151351062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).