3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thiolan-2-imine

C18H16FNS2 — CID 77439572

IUPAC3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thiolan-2-imine
SMILESCc1ccc(/N=C2/SCCC2=CSc2ccc(F)cc2)cc1
InChIInChI=1S/C18H16FNS2/c1-13-2-6-16(7-3-13)20-18-14(10-11-21-18)12-22-17-8-4-15(19)5-9-17/h2-9,12H,10-11H2,1H3/b14-12?,20-18+
InChIKeyWGQJZSFWCIJIIN-LGZSRDSESA-N
MW329.47 g/mol
LogP5.98
Rot. Bonds3

About 3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thiolan-2-imine

3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thiolan-2-imine (PubChem CID 77439572) has the molecular formula C18H16FNS2 and a molecular weight of 329.47 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thiolan-2-imine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thiolan-2-imine
PubChem CID77439572
Molecular FormulaC18H16FNS2
Molecular Weight329.47 g/mol
Exact Mass329.07
IUPAC Name3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thiolan-2-imine
SMILESCc1ccc(/N=C2/SCCC2=CSc2ccc(F)cc2)cc1
InChIInChI=1S/C18H16FNS2/c1-13-2-6-16(7-3-13)20-18-14(10-11-21-18)12-22-17-8-4-15(19)5-9-17/h2-9,12H,10-11H2,1H3/b14-12?,20-18+
InChIKeyWGQJZSFWCIJIIN-LGZSRDSESA-N
XLogP5.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.47
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thiolan-2-imine?
The IUPAC name of 3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thiolan-2-imine (CID 77439572) is 3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thiolan-2-imine.
What is the SMILES notation for 3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thiolan-2-imine?
The canonical SMILES for 3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thiolan-2-imine is Cc1ccc(/N=C2/SCCC2=CSc2ccc(F)cc2)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thiolan-2-imine?
The InChIKey is WGQJZSFWCIJIIN-LGZSRDSESA-N. The full InChI is InChI=1S/C18H16FNS2/c1-13-2-6-16(7-3-13)20-18-14(10-11-21-18)12-22-17-8-4-15(19)5-9-17/h2-9,12H,10-11H2,1H3/b14-12?,20-18+.
What are the key properties of 3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thiolan-2-imine?
3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thiolan-2-imine has a molecular weight of 329.47 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thiolan-2-imine is sourced from PubChem (CID 77439572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).