[(Z)-4-azido-2-phenylbut-2-enyl] thiocyanate

C11H10N4S — CID 169084419

IUPAC[(Z)-4-azido-2-phenylbut-2-enyl] thiocyanate
SMILESN#CSC/C(=C\CN=[N+]=[N-])c1ccccc1
InChIInChI=1S/C11H10N4S/c12-9-16-8-11(6-7-14-15-13)10-4-2-1-3-5-10/h1-6H,7-8H2/b11-6+
InChIKeyFNQAAMVBDJGNJO-IZZDOVSWSA-N
MW230.30 g/mol
LogP3.59
Rot. Bonds5

About [(Z)-4-azido-2-phenylbut-2-enyl] thiocyanate

[(Z)-4-azido-2-phenylbut-2-enyl] thiocyanate (PubChem CID 169084419) has the molecular formula C11H10N4S and a molecular weight of 230.30 g/mol. Its IUPAC name is [(Z)-4-azido-2-phenylbut-2-enyl] thiocyanate.

Molecular Properties

Compound Name[(Z)-4-azido-2-phenylbut-2-enyl] thiocyanate
PubChem CID169084419
Molecular FormulaC11H10N4S
Molecular Weight230.30 g/mol
Exact Mass230.06
IUPAC Name[(Z)-4-azido-2-phenylbut-2-enyl] thiocyanate
SMILESN#CSC/C(=C\CN=[N+]=[N-])c1ccccc1
InChIInChI=1S/C11H10N4S/c12-9-16-8-11(6-7-14-15-13)10-4-2-1-3-5-10/h1-6H,7-8H2/b11-6+
InChIKeyFNQAAMVBDJGNJO-IZZDOVSWSA-N
XLogP3.59
TPSA72.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-azido-2-phenylbut-2-enyl] thiocyanate?
The IUPAC name of [(Z)-4-azido-2-phenylbut-2-enyl] thiocyanate (CID 169084419) is [(Z)-4-azido-2-phenylbut-2-enyl] thiocyanate.
What is the SMILES notation for [(Z)-4-azido-2-phenylbut-2-enyl] thiocyanate?
The canonical SMILES for [(Z)-4-azido-2-phenylbut-2-enyl] thiocyanate is N#CSC/C(=C\CN=[N+]=[N-])c1ccccc1.
What is the InChIKey of [(Z)-4-azido-2-phenylbut-2-enyl] thiocyanate?
The InChIKey is FNQAAMVBDJGNJO-IZZDOVSWSA-N. The full InChI is InChI=1S/C11H10N4S/c12-9-16-8-11(6-7-14-15-13)10-4-2-1-3-5-10/h1-6H,7-8H2/b11-6+.
What are the key properties of [(Z)-4-azido-2-phenylbut-2-enyl] thiocyanate?
[(Z)-4-azido-2-phenylbut-2-enyl] thiocyanate has a molecular weight of 230.30 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-azido-2-phenylbut-2-enyl] thiocyanate is sourced from PubChem (CID 169084419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).