[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl] thiocyanate

C12H14F3N3S — CID 157042175

IUPAC[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl] thiocyanate
SMILESN#CSc1cc(C(F)(F)F)n(CC2CCCCC2)n1
InChIInChI=1S/C12H14F3N3S/c13-12(14,15)10-6-11(19-8-16)17-18(10)7-9-4-2-1-3-5-9/h6,9H,1-5,7H2
InChIKeyJINOIXUNJVQYHE-UHFFFAOYSA-N
MW289.33 g/mol
LogP4.06
Rot. Bonds3

About [1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl] thiocyanate

[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl] thiocyanate (PubChem CID 157042175) has the molecular formula C12H14F3N3S and a molecular weight of 289.33 g/mol. Its IUPAC name is [1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl] thiocyanate.

Molecular Properties

Compound Name[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl] thiocyanate
PubChem CID157042175
Molecular FormulaC12H14F3N3S
Molecular Weight289.33 g/mol
Exact Mass289.09
IUPAC Name[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl] thiocyanate
SMILESN#CSc1cc(C(F)(F)F)n(CC2CCCCC2)n1
InChIInChI=1S/C12H14F3N3S/c13-12(14,15)10-6-11(19-8-16)17-18(10)7-9-4-2-1-3-5-9/h6,9H,1-5,7H2
InChIKeyJINOIXUNJVQYHE-UHFFFAOYSA-N
XLogP4.06
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 54.06
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 [1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl] thiocyanate?
The IUPAC name of [1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl] thiocyanate (CID 157042175) is [1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl] thiocyanate.
What is the SMILES notation for [1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl] thiocyanate?
The canonical SMILES for [1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl] thiocyanate is N#CSc1cc(C(F)(F)F)n(CC2CCCCC2)n1.
What is the InChIKey of [1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl] thiocyanate?
The InChIKey is JINOIXUNJVQYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3S/c13-12(14,15)10-6-11(19-8-16)17-18(10)7-9-4-2-1-3-5-9/h6,9H,1-5,7H2.
What are the key properties of [1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl] thiocyanate?
[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl] thiocyanate has a molecular weight of 289.33 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl] thiocyanate is sourced from PubChem (CID 157042175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).