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

C22H23ClFNS2 — CID 58579767

IUPACcyclohexylmethyl N-(3-chlorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate
SMILESFc1ccc(SC=C/C(=N\c2cccc(Cl)c2)SCC2CCCCC2)cc1
InChIInChI=1S/C22H23ClFNS2/c23-18-7-4-8-20(15-18)25-22(27-16-17-5-2-1-3-6-17)13-14-26-21-11-9-19(24)10-12-21/h4,7-15,17H,1-3,5-6,16H2/b14-13?,25-22+
InChIKeyNMMXKLRAGFUKPN-GLGZCROCSA-N
MW420.02 g/mol
LogP8.13
Rot. Bonds6

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

cyclohexylmethyl N-(3-chlorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate (PubChem CID 58579767) has the molecular formula C22H23ClFNS2 and a molecular weight of 420.02 g/mol. Its IUPAC name is cyclohexylmethyl N-(3-chlorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate.

Molecular Properties

Compound Namecyclohexylmethyl N-(3-chlorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate
PubChem CID58579767
Molecular FormulaC22H23ClFNS2
Molecular Weight420.02 g/mol
Exact Mass419.09
IUPAC Namecyclohexylmethyl N-(3-chlorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate
SMILESFc1ccc(SC=C/C(=N\c2cccc(Cl)c2)SCC2CCCCC2)cc1
InChIInChI=1S/C22H23ClFNS2/c23-18-7-4-8-20(15-18)25-22(27-16-17-5-2-1-3-6-17)13-14-26-21-11-9-19(24)10-12-21/h4,7-15,17H,1-3,5-6,16H2/b14-13?,25-22+
InChIKeyNMMXKLRAGFUKPN-GLGZCROCSA-N
XLogP8.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.02
LogP ≤ 58.13
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-chlorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate?
The IUPAC name of cyclohexylmethyl N-(3-chlorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate (CID 58579767) is cyclohexylmethyl N-(3-chlorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate.
What is the SMILES notation for cyclohexylmethyl N-(3-chlorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate?
The canonical SMILES for cyclohexylmethyl N-(3-chlorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate is Fc1ccc(SC=C/C(=N\c2cccc(Cl)c2)SCC2CCCCC2)cc1.
What is the InChIKey of cyclohexylmethyl N-(3-chlorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate?
The InChIKey is NMMXKLRAGFUKPN-GLGZCROCSA-N. The full InChI is InChI=1S/C22H23ClFNS2/c23-18-7-4-8-20(15-18)25-22(27-16-17-5-2-1-3-6-17)13-14-26-21-11-9-19(24)10-12-21/h4,7-15,17H,1-3,5-6,16H2/b14-13?,25-22+.
What are the key properties of cyclohexylmethyl N-(3-chlorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate?
cyclohexylmethyl N-(3-chlorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate has a molecular weight of 420.02 g/mol, XLogP of 8.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl N-(3-chlorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate is sourced from PubChem (CID 58579767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).