3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)-N-phenylprop-2-en-1-imine

C22H18BrNS — CID 90986507

IUPAC3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)-N-phenylprop-2-en-1-imine
SMILESCc1ccc(/C(C=CSc2ccc(Br)cc2)=N/c2ccccc2)cc1
InChIInChI=1S/C22H18BrNS/c1-17-7-9-18(10-8-17)22(24-20-5-3-2-4-6-20)15-16-25-21-13-11-19(23)12-14-21/h2-16H,1H3/b16-15?,24-22+
InChIKeyLVFQGNIUXOPUIK-AODJLUEHSA-N
MW408.36 g/mol
LogP7.18
Rot. Bonds5

About 3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)-N-phenylprop-2-en-1-imine

3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)-N-phenylprop-2-en-1-imine (PubChem CID 90986507) has the molecular formula C22H18BrNS and a molecular weight of 408.36 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)-N-phenylprop-2-en-1-imine.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)-N-phenylprop-2-en-1-imine
PubChem CID90986507
Molecular FormulaC22H18BrNS
Molecular Weight408.36 g/mol
Exact Mass407.03
IUPAC Name3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)-N-phenylprop-2-en-1-imine
SMILESCc1ccc(/C(C=CSc2ccc(Br)cc2)=N/c2ccccc2)cc1
InChIInChI=1S/C22H18BrNS/c1-17-7-9-18(10-8-17)22(24-20-5-3-2-4-6-20)15-16-25-21-13-11-19(23)12-14-21/h2-16H,1H3/b16-15?,24-22+
InChIKeyLVFQGNIUXOPUIK-AODJLUEHSA-N
XLogP7.18
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.36
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine
CID 74438019
3-(4-bromophenyl)sulfanyl-1-(4-methoxyphenyl)-N-phenylprop-2-en-1-imine
CID 91104973
1-(4-methylphenyl)-3-(3-methylphenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 91197103
(E)-1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 25261838
(E)-1-(4-chlorophenyl)-3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 25261995
1-(2,5-difluorophenyl)-3-(4-methylphenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 91015927
(E)-3-(3-fluorophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine
CID 25262144
(E)-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 25261997
1-(2,4-difluorophenyl)-N-(4-methylphenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-imine
CID 91010763
(E)-N-(3-chlorophenyl)-1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-en-1-imine
CID 87604088
benzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
CID 140521534
(E)-1-(3-fluorophenyl)-N-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-en-1-imine
CID 87603755

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)-N-phenylprop-2-en-1-imine?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)-N-phenylprop-2-en-1-imine (CID 90986507) is 3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)-N-phenylprop-2-en-1-imine.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)-N-phenylprop-2-en-1-imine?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)-N-phenylprop-2-en-1-imine is Cc1ccc(/C(C=CSc2ccc(Br)cc2)=N/c2ccccc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)-N-phenylprop-2-en-1-imine?
The InChIKey is LVFQGNIUXOPUIK-AODJLUEHSA-N. The full InChI is InChI=1S/C22H18BrNS/c1-17-7-9-18(10-8-17)22(24-20-5-3-2-4-6-20)15-16-25-21-13-11-19(23)12-14-21/h2-16H,1H3/b16-15?,24-22+.
What are the key properties of 3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)-N-phenylprop-2-en-1-imine?
3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)-N-phenylprop-2-en-1-imine has a molecular weight of 408.36 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)-N-phenylprop-2-en-1-imine is sourced from PubChem (CID 90986507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).