3-(3,5-dimethylphenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine

C24H22FNS — CID 68859845

IUPAC3-(3,5-dimethylphenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine
SMILESCc1ccc(/N=C/C=C(Sc2ccc(F)cc2)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C24H22FNS/c1-17-4-8-22(9-5-17)26-13-12-24(20-15-18(2)14-19(3)16-20)27-23-10-6-21(25)7-11-23/h4-16H,1-3H3/b24-12?,26-13+
InChIKeyBIBHCGCZMBCUJB-JMNMEVSRSA-N
MW375.51 g/mol
LogP7.29
Rot. Bonds5

About 3-(3,5-dimethylphenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine

3-(3,5-dimethylphenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine (PubChem CID 68859845) has the molecular formula C24H22FNS and a molecular weight of 375.51 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine
PubChem CID68859845
Molecular FormulaC24H22FNS
Molecular Weight375.51 g/mol
Exact Mass375.15
IUPAC Name3-(3,5-dimethylphenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine
SMILESCc1ccc(/N=C/C=C(Sc2ccc(F)cc2)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C24H22FNS/c1-17-4-8-22(9-5-17)26-13-12-24(20-15-18(2)14-19(3)16-20)27-23-10-6-21(25)7-11-23/h4-16H,1-3H3/b24-12?,26-13+
InChIKeyBIBHCGCZMBCUJB-JMNMEVSRSA-N
XLogP7.29
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 57.29
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-(3,5-dimethylphenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine?
The IUPAC name of 3-(3,5-dimethylphenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine (CID 68859845) is 3-(3,5-dimethylphenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine?
The canonical SMILES for 3-(3,5-dimethylphenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine is Cc1ccc(/N=C/C=C(Sc2ccc(F)cc2)c2cc(C)cc(C)c2)cc1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine?
The InChIKey is BIBHCGCZMBCUJB-JMNMEVSRSA-N. The full InChI is InChI=1S/C24H22FNS/c1-17-4-8-22(9-5-17)26-13-12-24(20-15-18(2)14-19(3)16-20)27-23-10-6-21(25)7-11-23/h4-16H,1-3H3/b24-12?,26-13+.
What are the key properties of 3-(3,5-dimethylphenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine?
3-(3,5-dimethylphenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine has a molecular weight of 375.51 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine is sourced from PubChem (CID 68859845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).