(4-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate

C22H24FNS2 — CID 58579795

IUPAC(4-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESCC1CCC(S/C(C=CSc2ccc(F)cc2)=N/c2ccccc2)CC1
InChIInChI=1S/C22H24FNS2/c1-17-7-11-21(12-8-17)26-22(24-19-5-3-2-4-6-19)15-16-25-20-13-9-18(23)10-14-20/h2-6,9-10,13-17,21H,7-8,11-12H2,1H3/b16-15?,24-22+
InChIKeyJQDCPIHLKJHEDT-AODJLUEHSA-N
MW385.57 g/mol
LogP7.47
Rot. Bonds5

About (4-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate

(4-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (PubChem CID 58579795) has the molecular formula C22H24FNS2 and a molecular weight of 385.57 g/mol. Its IUPAC name is (4-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
PubChem CID58579795
Molecular FormulaC22H24FNS2
Molecular Weight385.57 g/mol
Exact Mass385.13
IUPAC Name(4-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESCC1CCC(S/C(C=CSc2ccc(F)cc2)=N/c2ccccc2)CC1
InChIInChI=1S/C22H24FNS2/c1-17-7-11-21(12-8-17)26-22(24-19-5-3-2-4-6-19)15-16-25-20-13-9-18(23)10-14-20/h2-6,9-10,13-17,21H,7-8,11-12H2,1H3/b16-15?,24-22+
InChIKeyJQDCPIHLKJHEDT-AODJLUEHSA-N
XLogP7.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.57
LogP ≤ 57.47
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 (4-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-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 (4-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The IUPAC name of (4-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (CID 58579795) is (4-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.
What is the SMILES notation for (4-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The canonical SMILES for (4-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is CC1CCC(S/C(C=CSc2ccc(F)cc2)=N/c2ccccc2)CC1.
What is the InChIKey of (4-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The InChIKey is JQDCPIHLKJHEDT-AODJLUEHSA-N. The full InChI is InChI=1S/C22H24FNS2/c1-17-7-11-21(12-8-17)26-22(24-19-5-3-2-4-6-19)15-16-25-20-13-9-18(23)10-14-20/h2-6,9-10,13-17,21H,7-8,11-12H2,1H3/b16-15?,24-22+.
What are the key properties of (4-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
(4-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate has a molecular weight of 385.57 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is sourced from PubChem (CID 58579795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).