cyclohexylmethyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate

C24H26F3NS2 — CID 140521514

IUPACcyclohexylmethyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate
SMILESCc1ccc(/N=C(/C=CSc2ccc(C(F)(F)F)cc2)SCC2CCCCC2)cc1
InChIInChI=1S/C24H26F3NS2/c1-18-7-11-21(12-8-18)28-23(30-17-19-5-3-2-4-6-19)15-16-29-22-13-9-20(10-14-22)24(25,26)27/h7-16,19H,2-6,17H2,1H3/b16-15?,28-23-
InChIKeyPQVKZCGYZHMOPU-PHLNKCJMSA-N
MW449.61 g/mol
LogP8.66
Rot. Bonds6

About cyclohexylmethyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate

cyclohexylmethyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate (PubChem CID 140521514) has the molecular formula C24H26F3NS2 and a molecular weight of 449.61 g/mol. Its IUPAC name is cyclohexylmethyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate.

Molecular Properties

Compound Namecyclohexylmethyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate
PubChem CID140521514
Molecular FormulaC24H26F3NS2
Molecular Weight449.61 g/mol
Exact Mass449.15
IUPAC Namecyclohexylmethyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate
SMILESCc1ccc(/N=C(/C=CSc2ccc(C(F)(F)F)cc2)SCC2CCCCC2)cc1
InChIInChI=1S/C24H26F3NS2/c1-18-7-11-21(12-8-18)28-23(30-17-19-5-3-2-4-6-19)15-16-29-22-13-9-20(10-14-22)24(25,26)27/h7-16,19H,2-6,17H2,1H3/b16-15?,28-23-
InChIKeyPQVKZCGYZHMOPU-PHLNKCJMSA-N
XLogP8.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.61
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze cyclohexylmethyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate?
The IUPAC name of cyclohexylmethyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate (CID 140521514) is cyclohexylmethyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate.
What is the SMILES notation for cyclohexylmethyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate?
The canonical SMILES for cyclohexylmethyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate is Cc1ccc(/N=C(/C=CSc2ccc(C(F)(F)F)cc2)SCC2CCCCC2)cc1.
What is the InChIKey of cyclohexylmethyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate?
The InChIKey is PQVKZCGYZHMOPU-PHLNKCJMSA-N. The full InChI is InChI=1S/C24H26F3NS2/c1-18-7-11-21(12-8-18)28-23(30-17-19-5-3-2-4-6-19)15-16-29-22-13-9-20(10-14-22)24(25,26)27/h7-16,19H,2-6,17H2,1H3/b16-15?,28-23-.
What are the key properties of cyclohexylmethyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate?
cyclohexylmethyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate has a molecular weight of 449.61 g/mol, XLogP of 8.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate is sourced from PubChem (CID 140521514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).