3-(4-fluorophenyl)sulfanyl-4,4-dimethyl-N-(4-methylphenyl)pent-2-en-1-imine

C20H22FNS — CID 68860224

IUPAC3-(4-fluorophenyl)sulfanyl-4,4-dimethyl-N-(4-methylphenyl)pent-2-en-1-imine
SMILESCc1ccc(/N=C/C=C(Sc2ccc(F)cc2)C(C)(C)C)cc1
InChIInChI=1S/C20H22FNS/c1-15-5-9-17(10-6-15)22-14-13-19(20(2,3)4)23-18-11-7-16(21)8-12-18/h5-14H,1-4H3/b19-13?,22-14+
InChIKeyVTUPLJVBVJSRHS-ZCQMZBBHSA-N
MW327.47 g/mol
LogP6.56
Rot. Bonds4

About 3-(4-fluorophenyl)sulfanyl-4,4-dimethyl-N-(4-methylphenyl)pent-2-en-1-imine

3-(4-fluorophenyl)sulfanyl-4,4-dimethyl-N-(4-methylphenyl)pent-2-en-1-imine (PubChem CID 68860224) has the molecular formula C20H22FNS and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-4,4-dimethyl-N-(4-methylphenyl)pent-2-en-1-imine.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-4,4-dimethyl-N-(4-methylphenyl)pent-2-en-1-imine
PubChem CID68860224
Molecular FormulaC20H22FNS
Molecular Weight327.47 g/mol
Exact Mass327.15
IUPAC Name3-(4-fluorophenyl)sulfanyl-4,4-dimethyl-N-(4-methylphenyl)pent-2-en-1-imine
SMILESCc1ccc(/N=C/C=C(Sc2ccc(F)cc2)C(C)(C)C)cc1
InChIInChI=1S/C20H22FNS/c1-15-5-9-17(10-6-15)22-14-13-19(20(2,3)4)23-18-11-7-16(21)8-12-18/h5-14H,1-4H3/b19-13?,22-14+
InChIKeyVTUPLJVBVJSRHS-ZCQMZBBHSA-N
XLogP6.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)sulfanyl-4,4-dimethyl-N-(4-methylphenyl)pent-2-en-1-imine?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-4,4-dimethyl-N-(4-methylphenyl)pent-2-en-1-imine (CID 68860224) is 3-(4-fluorophenyl)sulfanyl-4,4-dimethyl-N-(4-methylphenyl)pent-2-en-1-imine.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-4,4-dimethyl-N-(4-methylphenyl)pent-2-en-1-imine?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-4,4-dimethyl-N-(4-methylphenyl)pent-2-en-1-imine is Cc1ccc(/N=C/C=C(Sc2ccc(F)cc2)C(C)(C)C)cc1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-4,4-dimethyl-N-(4-methylphenyl)pent-2-en-1-imine?
The InChIKey is VTUPLJVBVJSRHS-ZCQMZBBHSA-N. The full InChI is InChI=1S/C20H22FNS/c1-15-5-9-17(10-6-15)22-14-13-19(20(2,3)4)23-18-11-7-16(21)8-12-18/h5-14H,1-4H3/b19-13?,22-14+.
What are the key properties of 3-(4-fluorophenyl)sulfanyl-4,4-dimethyl-N-(4-methylphenyl)pent-2-en-1-imine?
3-(4-fluorophenyl)sulfanyl-4,4-dimethyl-N-(4-methylphenyl)pent-2-en-1-imine has a molecular weight of 327.47 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-4,4-dimethyl-N-(4-methylphenyl)pent-2-en-1-imine is sourced from PubChem (CID 68860224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).