cyclohexylmethyl N-(3-fluorophenyl)-3-phenylsulfanylprop-2-enimidothioate

C22H24FNS2 — CID 58579759

IUPACcyclohexylmethyl N-(3-fluorophenyl)-3-phenylsulfanylprop-2-enimidothioate
SMILESFc1cccc(/N=C(\C=CSc2ccccc2)SCC2CCCCC2)c1
InChIInChI=1S/C22H24FNS2/c23-19-10-7-11-20(16-19)24-22(26-17-18-8-3-1-4-9-18)14-15-25-21-12-5-2-6-13-21/h2,5-7,10-16,18H,1,3-4,8-9,17H2/b15-14?,24-22+
InChIKeyFNCZRBAHTSXVRB-LYFYZQSSSA-N
MW385.57 g/mol
LogP7.48
Rot. Bonds6

About cyclohexylmethyl N-(3-fluorophenyl)-3-phenylsulfanylprop-2-enimidothioate

cyclohexylmethyl N-(3-fluorophenyl)-3-phenylsulfanylprop-2-enimidothioate (PubChem CID 58579759) has the molecular formula C22H24FNS2 and a molecular weight of 385.57 g/mol. Its IUPAC name is cyclohexylmethyl N-(3-fluorophenyl)-3-phenylsulfanylprop-2-enimidothioate.

Molecular Properties

Compound Namecyclohexylmethyl N-(3-fluorophenyl)-3-phenylsulfanylprop-2-enimidothioate
PubChem CID58579759
Molecular FormulaC22H24FNS2
Molecular Weight385.57 g/mol
Exact Mass385.13
IUPAC Namecyclohexylmethyl N-(3-fluorophenyl)-3-phenylsulfanylprop-2-enimidothioate
SMILESFc1cccc(/N=C(\C=CSc2ccccc2)SCC2CCCCC2)c1
InChIInChI=1S/C22H24FNS2/c23-19-10-7-11-20(16-19)24-22(26-17-18-8-3-1-4-9-18)14-15-25-21-12-5-2-6-13-21/h2,5-7,10-16,18H,1,3-4,8-9,17H2/b15-14?,24-22+
InChIKeyFNCZRBAHTSXVRB-LYFYZQSSSA-N
XLogP7.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.57
LogP ≤ 57.48
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-(3-fluorophenyl)-3-phenylsulfanylprop-2-enimidothioate?
The IUPAC name of cyclohexylmethyl N-(3-fluorophenyl)-3-phenylsulfanylprop-2-enimidothioate (CID 58579759) is cyclohexylmethyl N-(3-fluorophenyl)-3-phenylsulfanylprop-2-enimidothioate.
What is the SMILES notation for cyclohexylmethyl N-(3-fluorophenyl)-3-phenylsulfanylprop-2-enimidothioate?
The canonical SMILES for cyclohexylmethyl N-(3-fluorophenyl)-3-phenylsulfanylprop-2-enimidothioate is Fc1cccc(/N=C(\C=CSc2ccccc2)SCC2CCCCC2)c1.
What is the InChIKey of cyclohexylmethyl N-(3-fluorophenyl)-3-phenylsulfanylprop-2-enimidothioate?
The InChIKey is FNCZRBAHTSXVRB-LYFYZQSSSA-N. The full InChI is InChI=1S/C22H24FNS2/c23-19-10-7-11-20(16-19)24-22(26-17-18-8-3-1-4-9-18)14-15-25-21-12-5-2-6-13-21/h2,5-7,10-16,18H,1,3-4,8-9,17H2/b15-14?,24-22+.
What are the key properties of cyclohexylmethyl N-(3-fluorophenyl)-3-phenylsulfanylprop-2-enimidothioate?
cyclohexylmethyl N-(3-fluorophenyl)-3-phenylsulfanylprop-2-enimidothioate has a molecular weight of 385.57 g/mol, XLogP of 7.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl N-(3-fluorophenyl)-3-phenylsulfanylprop-2-enimidothioate is sourced from PubChem (CID 58579759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).