[4-(cinnamylideneamino)phenyl] thiocyanate

C16H12N2S — CID 165354730

IUPAC[4-(cinnamylideneamino)phenyl] thiocyanate
SMILESN#CSc1ccc(/N=C/C=Cc2ccccc2)cc1
InChIInChI=1S/C16H12N2S/c17-13-19-16-10-8-15(9-11-16)18-12-4-7-14-5-2-1-3-6-14/h1-12H/b7-4?,18-12+
InChIKeyKHMRZAPFGIOFJW-HYQMCWQQSA-N
MW264.35 g/mol
LogP4.68
Rot. Bonds4

About [4-(cinnamylideneamino)phenyl] thiocyanate

[4-(cinnamylideneamino)phenyl] thiocyanate (PubChem CID 165354730) has the molecular formula C16H12N2S and a molecular weight of 264.35 g/mol. Its IUPAC name is [4-(cinnamylideneamino)phenyl] thiocyanate.

Molecular Properties

Compound Name[4-(cinnamylideneamino)phenyl] thiocyanate
PubChem CID165354730
Molecular FormulaC16H12N2S
Molecular Weight264.35 g/mol
Exact Mass264.07
IUPAC Name[4-(cinnamylideneamino)phenyl] thiocyanate
SMILESN#CSc1ccc(/N=C/C=Cc2ccccc2)cc1
InChIInChI=1S/C16H12N2S/c17-13-19-16-10-8-15(9-11-16)18-12-4-7-14-5-2-1-3-6-14/h1-12H/b7-4?,18-12+
InChIKeyKHMRZAPFGIOFJW-HYQMCWQQSA-N
XLogP4.68
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(cinnamylideneamino)phenyl] thiocyanate?
The IUPAC name of [4-(cinnamylideneamino)phenyl] thiocyanate (CID 165354730) is [4-(cinnamylideneamino)phenyl] thiocyanate.
What is the SMILES notation for [4-(cinnamylideneamino)phenyl] thiocyanate?
The canonical SMILES for [4-(cinnamylideneamino)phenyl] thiocyanate is N#CSc1ccc(/N=C/C=Cc2ccccc2)cc1.
What is the InChIKey of [4-(cinnamylideneamino)phenyl] thiocyanate?
The InChIKey is KHMRZAPFGIOFJW-HYQMCWQQSA-N. The full InChI is InChI=1S/C16H12N2S/c17-13-19-16-10-8-15(9-11-16)18-12-4-7-14-5-2-1-3-6-14/h1-12H/b7-4?,18-12+.
What are the key properties of [4-(cinnamylideneamino)phenyl] thiocyanate?
[4-(cinnamylideneamino)phenyl] thiocyanate has a molecular weight of 264.35 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cinnamylideneamino)phenyl] thiocyanate is sourced from PubChem (CID 165354730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).