1-cyclohexylethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate

C23H26FNS2 — CID 58579765

IUPAC1-cyclohexylethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESCC(S/C(C=CSc1ccc(F)cc1)=N\c1ccccc1)C1CCCCC1
InChIInChI=1S/C23H26FNS2/c1-18(19-8-4-2-5-9-19)27-23(25-21-10-6-3-7-11-21)16-17-26-22-14-12-20(24)13-15-22/h3,6-7,10-19H,2,4-5,8-9H2,1H3/b17-16?,25-23-
InChIKeyMSSKXHPZFWGTKS-AEFJEBGZSA-N
MW399.60 g/mol
LogP7.86
Rot. Bonds6

About 1-cyclohexylethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate

1-cyclohexylethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (PubChem CID 58579765) has the molecular formula C23H26FNS2 and a molecular weight of 399.60 g/mol. Its IUPAC name is 1-cyclohexylethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.

Molecular Properties

Compound Name1-cyclohexylethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
PubChem CID58579765
Molecular FormulaC23H26FNS2
Molecular Weight399.60 g/mol
Exact Mass399.15
IUPAC Name1-cyclohexylethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESCC(S/C(C=CSc1ccc(F)cc1)=N\c1ccccc1)C1CCCCC1
InChIInChI=1S/C23H26FNS2/c1-18(19-8-4-2-5-9-19)27-23(25-21-10-6-3-7-11-21)16-17-26-22-14-12-20(24)13-15-22/h3,6-7,10-19H,2,4-5,8-9H2,1H3/b17-16?,25-23-
InChIKeyMSSKXHPZFWGTKS-AEFJEBGZSA-N
XLogP7.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.60
LogP ≤ 57.86
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 1-cyclohexylethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The IUPAC name of 1-cyclohexylethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (CID 58579765) is 1-cyclohexylethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.
What is the SMILES notation for 1-cyclohexylethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The canonical SMILES for 1-cyclohexylethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is CC(S/C(C=CSc1ccc(F)cc1)=N\c1ccccc1)C1CCCCC1.
What is the InChIKey of 1-cyclohexylethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The InChIKey is MSSKXHPZFWGTKS-AEFJEBGZSA-N. The full InChI is InChI=1S/C23H26FNS2/c1-18(19-8-4-2-5-9-19)27-23(25-21-10-6-3-7-11-21)16-17-26-22-14-12-20(24)13-15-22/h3,6-7,10-19H,2,4-5,8-9H2,1H3/b17-16?,25-23-.
What are the key properties of 1-cyclohexylethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
1-cyclohexylethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate has a molecular weight of 399.60 g/mol, XLogP of 7.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is sourced from PubChem (CID 58579765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).