cyclohexylmethyl N-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate

C22H23F2NS2 — CID 58579772

IUPACcyclohexylmethyl N-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate
SMILESFc1ccc(/N=C(\C=CSc2ccc(F)cc2)SCC2CCCCC2)cc1
InChIInChI=1S/C22H23F2NS2/c23-18-6-10-20(11-7-18)25-22(27-16-17-4-2-1-3-5-17)14-15-26-21-12-8-19(24)9-13-21/h6-15,17H,1-5,16H2/b15-14?,25-22+
InChIKeyNSEISDNEEIEJMJ-KOJHWSPYSA-N
MW403.56 g/mol
LogP7.61
Rot. Bonds6

About cyclohexylmethyl N-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate

cyclohexylmethyl N-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate (PubChem CID 58579772) has the molecular formula C22H23F2NS2 and a molecular weight of 403.56 g/mol. Its IUPAC name is cyclohexylmethyl N-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate.

Molecular Properties

Compound Namecyclohexylmethyl N-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate
PubChem CID58579772
Molecular FormulaC22H23F2NS2
Molecular Weight403.56 g/mol
Exact Mass403.12
IUPAC Namecyclohexylmethyl N-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate
SMILESFc1ccc(/N=C(\C=CSc2ccc(F)cc2)SCC2CCCCC2)cc1
InChIInChI=1S/C22H23F2NS2/c23-18-6-10-20(11-7-18)25-22(27-16-17-4-2-1-3-5-17)14-15-26-21-12-8-19(24)9-13-21/h6-15,17H,1-5,16H2/b15-14?,25-22+
InChIKeyNSEISDNEEIEJMJ-KOJHWSPYSA-N
XLogP7.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.56
LogP ≤ 57.61
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'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl N-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate?
The IUPAC name of cyclohexylmethyl N-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate (CID 58579772) is cyclohexylmethyl N-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate.
What is the SMILES notation for cyclohexylmethyl N-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate?
The canonical SMILES for cyclohexylmethyl N-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate is Fc1ccc(/N=C(\C=CSc2ccc(F)cc2)SCC2CCCCC2)cc1.
What is the InChIKey of cyclohexylmethyl N-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate?
The InChIKey is NSEISDNEEIEJMJ-KOJHWSPYSA-N. The full InChI is InChI=1S/C22H23F2NS2/c23-18-6-10-20(11-7-18)25-22(27-16-17-4-2-1-3-5-17)14-15-26-21-12-8-19(24)9-13-21/h6-15,17H,1-5,16H2/b15-14?,25-22+.
What are the key properties of cyclohexylmethyl N-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate?
cyclohexylmethyl N-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate has a molecular weight of 403.56 g/mol, XLogP of 7.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl N-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate is sourced from PubChem (CID 58579772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).