[2-phenyl-1-(2,4,6-trimethylphenyl)imidazol-4-yl] thiocyanate

C19H17N3S — CID 155646487

IUPAC[2-phenyl-1-(2,4,6-trimethylphenyl)imidazol-4-yl] thiocyanate
SMILESCc1cc(C)c(-n2cc(SC#N)nc2-c2ccccc2)c(C)c1
InChIInChI=1S/C19H17N3S/c1-13-9-14(2)18(15(3)10-13)22-11-17(23-12-20)21-19(22)16-7-5-4-6-8-16/h4-11H,1-3H3
InChIKeyYAZAKAZLIAPFMZ-UHFFFAOYSA-N
MW319.43 g/mol
LogP5.04
Rot. Bonds3

About [2-phenyl-1-(2,4,6-trimethylphenyl)imidazol-4-yl] thiocyanate

[2-phenyl-1-(2,4,6-trimethylphenyl)imidazol-4-yl] thiocyanate (PubChem CID 155646487) has the molecular formula C19H17N3S and a molecular weight of 319.43 g/mol. Its IUPAC name is [2-phenyl-1-(2,4,6-trimethylphenyl)imidazol-4-yl] thiocyanate.

Molecular Properties

Compound Name[2-phenyl-1-(2,4,6-trimethylphenyl)imidazol-4-yl] thiocyanate
PubChem CID155646487
Molecular FormulaC19H17N3S
Molecular Weight319.43 g/mol
Exact Mass319.11
IUPAC Name[2-phenyl-1-(2,4,6-trimethylphenyl)imidazol-4-yl] thiocyanate
SMILESCc1cc(C)c(-n2cc(SC#N)nc2-c2ccccc2)c(C)c1
InChIInChI=1S/C19H17N3S/c1-13-9-14(2)18(15(3)10-13)22-11-17(23-12-20)21-19(22)16-7-5-4-6-8-16/h4-11H,1-3H3
InChIKeyYAZAKAZLIAPFMZ-UHFFFAOYSA-N
XLogP5.04
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.43
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenyl-1-(2,4,6-trimethylphenyl)imidazol-4-yl] thiocyanate?
The IUPAC name of [2-phenyl-1-(2,4,6-trimethylphenyl)imidazol-4-yl] thiocyanate (CID 155646487) is [2-phenyl-1-(2,4,6-trimethylphenyl)imidazol-4-yl] thiocyanate.
What is the SMILES notation for [2-phenyl-1-(2,4,6-trimethylphenyl)imidazol-4-yl] thiocyanate?
The canonical SMILES for [2-phenyl-1-(2,4,6-trimethylphenyl)imidazol-4-yl] thiocyanate is Cc1cc(C)c(-n2cc(SC#N)nc2-c2ccccc2)c(C)c1.
What is the InChIKey of [2-phenyl-1-(2,4,6-trimethylphenyl)imidazol-4-yl] thiocyanate?
The InChIKey is YAZAKAZLIAPFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3S/c1-13-9-14(2)18(15(3)10-13)22-11-17(23-12-20)21-19(22)16-7-5-4-6-8-16/h4-11H,1-3H3.
What are the key properties of [2-phenyl-1-(2,4,6-trimethylphenyl)imidazol-4-yl] thiocyanate?
[2-phenyl-1-(2,4,6-trimethylphenyl)imidazol-4-yl] thiocyanate has a molecular weight of 319.43 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenyl-1-(2,4,6-trimethylphenyl)imidazol-4-yl] thiocyanate is sourced from PubChem (CID 155646487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).