cyclohexyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate

C22H24FNS2 — CID 69126626

IUPACcyclohexyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
SMILESCc1ccc(/N=C(\C=CSc2ccc(F)cc2)SC2CCCCC2)cc1
InChIInChI=1S/C22H24FNS2/c1-17-7-11-19(12-8-17)24-22(26-21-5-3-2-4-6-21)15-16-25-20-13-9-18(23)10-14-20/h7-16,21H,2-6H2,1H3/b16-15?,24-22+
InChIKeyXSTRVEJYNHGKOS-AODJLUEHSA-N
MW385.57 g/mol
LogP7.54
Rot. Bonds5

About cyclohexyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate

cyclohexyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate (PubChem CID 69126626) has the molecular formula C22H24FNS2 and a molecular weight of 385.57 g/mol. Its IUPAC name is cyclohexyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate.

Molecular Properties

Compound Namecyclohexyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
PubChem CID69126626
Molecular FormulaC22H24FNS2
Molecular Weight385.57 g/mol
Exact Mass385.13
IUPAC Namecyclohexyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
SMILESCc1ccc(/N=C(\C=CSc2ccc(F)cc2)SC2CCCCC2)cc1
InChIInChI=1S/C22H24FNS2/c1-17-7-11-19(12-8-17)24-22(26-21-5-3-2-4-6-21)15-16-25-20-13-9-18(23)10-14-20/h7-16,21H,2-6H2,1H3/b16-15?,24-22+
InChIKeyXSTRVEJYNHGKOS-AODJLUEHSA-N
XLogP7.54
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 ≤ 57.54
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 cyclohexyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate?
The IUPAC name of cyclohexyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate (CID 69126626) is cyclohexyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate.
What is the SMILES notation for cyclohexyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate?
The canonical SMILES for cyclohexyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate is Cc1ccc(/N=C(\C=CSc2ccc(F)cc2)SC2CCCCC2)cc1.
What is the InChIKey of cyclohexyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate?
The InChIKey is XSTRVEJYNHGKOS-AODJLUEHSA-N. The full InChI is InChI=1S/C22H24FNS2/c1-17-7-11-19(12-8-17)24-22(26-21-5-3-2-4-6-21)15-16-25-20-13-9-18(23)10-14-20/h7-16,21H,2-6H2,1H3/b16-15?,24-22+.
What are the key properties of cyclohexyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate?
cyclohexyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate has a molecular weight of 385.57 g/mol, XLogP of 7.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate is sourced from PubChem (CID 69126626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).