[(Z,3E)-3-(benzoylhydrazinylidene)-1-phenylprop-1-enyl] thiocyanate

C17H13N3OS — CID 135050778

IUPAC[(Z,3E)-3-(benzoylhydrazinylidene)-1-phenylprop-1-enyl] thiocyanate
SMILESN#CS/C(=C\C=N\NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H13N3OS/c18-13-22-16(14-7-3-1-4-8-14)11-12-19-20-17(21)15-9-5-2-6-10-15/h1-12H,(H,20,21)/b16-11-,19-12+
InChIKeyBSXTYTADSSMXJA-XRWSEXJESA-N
MW307.38 g/mol
LogP3.66
Rot. Bonds5

About [(Z,3E)-3-(benzoylhydrazinylidene)-1-phenylprop-1-enyl] thiocyanate

[(Z,3E)-3-(benzoylhydrazinylidene)-1-phenylprop-1-enyl] thiocyanate (PubChem CID 135050778) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is [(Z,3E)-3-(benzoylhydrazinylidene)-1-phenylprop-1-enyl] thiocyanate.

Molecular Properties

Compound Name[(Z,3E)-3-(benzoylhydrazinylidene)-1-phenylprop-1-enyl] thiocyanate
PubChem CID135050778
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name[(Z,3E)-3-(benzoylhydrazinylidene)-1-phenylprop-1-enyl] thiocyanate
SMILESN#CS/C(=C\C=N\NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H13N3OS/c18-13-22-16(14-7-3-1-4-8-14)11-12-19-20-17(21)15-9-5-2-6-10-15/h1-12H,(H,20,21)/b16-11-,19-12+
InChIKeyBSXTYTADSSMXJA-XRWSEXJESA-N
XLogP3.66
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-prop-2-enylideneamino]benzamide
CID 5356202
[(Z)-1-(4-fluorophenyl)-3-oxo-3-phenylprop-1-enyl] thiocyanate
CID 139188060
N-[(E)-3-phenylprop-2-ynylideneamino]benzamide
CID 11276705
N-[(E)-[3-[(E)-(benzoylhydrazinylidene)methyl]-5-[(Z)-(benzoylhydrazinylidene)methyl]phenyl]methylideneamino]benzamide
CID 45048078
4-benzamido-N-(cinnamylideneamino)benzamide
CID 5097860
N-[(4-fluorophenyl)methylideneamino]benzamide
CID 724426
N-[(E)-2,2,3,3,3-pentafluoropropylideneamino]benzamide
CID 6900311
N-[2-[2-[2-[(2-benzamidoacetyl)hydrazinylidene]ethylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4082934
N-[(Z)-(5-bromofuran-2-yl)methylideneamino]benzamide
CID 5397633
N-(2-cyano-2-phenylethenyl)benzamide
CID 570201
N-[(4-cyanophenyl)methylideneamino]-4-phenylbenzamide
CID 681341
[(E)-3,3-difluoro-1-(4-methylphenyl)-4-oxo-4-phenylbut-1-enyl] thiocyanate
CID 171784635

Frequently Asked Questions

What is the IUPAC name of [(Z,3E)-3-(benzoylhydrazinylidene)-1-phenylprop-1-enyl] thiocyanate?
The IUPAC name of [(Z,3E)-3-(benzoylhydrazinylidene)-1-phenylprop-1-enyl] thiocyanate (CID 135050778) is [(Z,3E)-3-(benzoylhydrazinylidene)-1-phenylprop-1-enyl] thiocyanate.
What is the SMILES notation for [(Z,3E)-3-(benzoylhydrazinylidene)-1-phenylprop-1-enyl] thiocyanate?
The canonical SMILES for [(Z,3E)-3-(benzoylhydrazinylidene)-1-phenylprop-1-enyl] thiocyanate is N#CS/C(=C\C=N\NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z,3E)-3-(benzoylhydrazinylidene)-1-phenylprop-1-enyl] thiocyanate?
The InChIKey is BSXTYTADSSMXJA-XRWSEXJESA-N. The full InChI is InChI=1S/C17H13N3OS/c18-13-22-16(14-7-3-1-4-8-14)11-12-19-20-17(21)15-9-5-2-6-10-15/h1-12H,(H,20,21)/b16-11-,19-12+.
What are the key properties of [(Z,3E)-3-(benzoylhydrazinylidene)-1-phenylprop-1-enyl] thiocyanate?
[(Z,3E)-3-(benzoylhydrazinylidene)-1-phenylprop-1-enyl] thiocyanate has a molecular weight of 307.38 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,3E)-3-(benzoylhydrazinylidene)-1-phenylprop-1-enyl] thiocyanate is sourced from PubChem (CID 135050778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).