[4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate

C19H16N4OS — CID 792459

IUPAC[4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/c3ccc(SC#N)cc3)c2=O)cc1
InChIInChI=1S/C19H16N4OS/c1-13-3-7-16(8-4-13)23-19(24)18(14(2)22-23)11-21-15-5-9-17(10-6-15)25-12-20/h3-11,22H,1-2H3/b21-11+
InChIKeyWLZIDTKFCHYKKA-SRZZPIQSSA-N
MW348.43 g/mol
LogP4.11
Rot. Bonds4

About [4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate

[4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate (PubChem CID 792459) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is [4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
PubChem CID792459
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name[4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/c3ccc(SC#N)cc3)c2=O)cc1
InChIInChI=1S/C19H16N4OS/c1-13-3-7-16(8-4-13)23-19(24)18(14(2)22-23)11-21-15-5-9-17(10-6-15)25-12-20/h3-11,22H,1-2H3/b21-11+
InChIKeyWLZIDTKFCHYKKA-SRZZPIQSSA-N
XLogP4.11
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate?
The IUPAC name of [4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate (CID 792459) is [4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate?
The canonical SMILES for [4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate is Cc1ccc(-n2[nH]c(C)c(/C=N/c3ccc(SC#N)cc3)c2=O)cc1.
What is the InChIKey of [4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate?
The InChIKey is WLZIDTKFCHYKKA-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-13-3-7-16(8-4-13)23-19(24)18(14(2)22-23)11-21-15-5-9-17(10-6-15)25-12-20/h3-11,22H,1-2H3/b21-11+.
What are the key properties of [4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate?
[4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate has a molecular weight of 348.43 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate is sourced from PubChem (CID 792459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).