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

C22H18BrNOS — CID 91104973

IUPAC3-(4-bromophenyl)sulfanyl-1-(4-methoxyphenyl)-N-phenylprop-2-en-1-imine
SMILESCOc1ccc(/C(C=CSc2ccc(Br)cc2)=N/c2ccccc2)cc1
InChIInChI=1S/C22H18BrNOS/c1-25-20-11-7-17(8-12-20)22(24-19-5-3-2-4-6-19)15-16-26-21-13-9-18(23)10-14-21/h2-16H,1H3/b16-15?,24-22+
InChIKeyRNTSXMBVMIIMLH-AODJLUEHSA-N
MW424.36 g/mol
LogP6.88
Rot. Bonds6

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

3-(4-bromophenyl)sulfanyl-1-(4-methoxyphenyl)-N-phenylprop-2-en-1-imine (PubChem CID 91104973) has the molecular formula C22H18BrNOS and a molecular weight of 424.36 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-1-(4-methoxyphenyl)-N-phenylprop-2-en-1-imine.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-1-(4-methoxyphenyl)-N-phenylprop-2-en-1-imine
PubChem CID91104973
Molecular FormulaC22H18BrNOS
Molecular Weight424.36 g/mol
Exact Mass423.03
IUPAC Name3-(4-bromophenyl)sulfanyl-1-(4-methoxyphenyl)-N-phenylprop-2-en-1-imine
SMILESCOc1ccc(/C(C=CSc2ccc(Br)cc2)=N/c2ccccc2)cc1
InChIInChI=1S/C22H18BrNOS/c1-25-20-11-7-17(8-12-20)22(24-19-5-3-2-4-6-19)15-16-26-21-13-9-18(23)10-14-21/h2-16H,1H3/b16-15?,24-22+
InChIKeyRNTSXMBVMIIMLH-AODJLUEHSA-N
XLogP6.88
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.36
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylphenyl)-N-phenylprop-2-en-1-imine
CID 90986507
(E)-1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 25261838
1-(3-chlorophenyl)-3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 91164715
1-(4-methylphenyl)-3-(3-methylphenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 91197103
1-(3-methoxyphenyl)-N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-en-1-imine
CID 91443377
1-bromo-4-[(E)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]benzene
CID 132514241
(E)-3-(3-fluorophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine
CID 25262144
(2E,4E)-N-(4-methoxyphenyl)-1,5-diphenylpenta-2,4-dien-1-imine
CID 134851984
(E)-1-(4-chlorophenyl)-3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 25261995
1-bromo-4-[(R)-(4-methoxyphenyl)sulfanyl-phenylmethyl]benzene
CID 134849370
(E)-N-(3-chlorophenyl)-1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-en-1-imine
CID 87604088

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-1-(4-methoxyphenyl)-N-phenylprop-2-en-1-imine?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-1-(4-methoxyphenyl)-N-phenylprop-2-en-1-imine (CID 91104973) is 3-(4-bromophenyl)sulfanyl-1-(4-methoxyphenyl)-N-phenylprop-2-en-1-imine.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-1-(4-methoxyphenyl)-N-phenylprop-2-en-1-imine?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-1-(4-methoxyphenyl)-N-phenylprop-2-en-1-imine is COc1ccc(/C(C=CSc2ccc(Br)cc2)=N/c2ccccc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-1-(4-methoxyphenyl)-N-phenylprop-2-en-1-imine?
The InChIKey is RNTSXMBVMIIMLH-AODJLUEHSA-N. The full InChI is InChI=1S/C22H18BrNOS/c1-25-20-11-7-17(8-12-20)22(24-19-5-3-2-4-6-19)15-16-26-21-13-9-18(23)10-14-21/h2-16H,1H3/b16-15?,24-22+.
What are the key properties of 3-(4-bromophenyl)sulfanyl-1-(4-methoxyphenyl)-N-phenylprop-2-en-1-imine?
3-(4-bromophenyl)sulfanyl-1-(4-methoxyphenyl)-N-phenylprop-2-en-1-imine has a molecular weight of 424.36 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-1-(4-methoxyphenyl)-N-phenylprop-2-en-1-imine is sourced from PubChem (CID 91104973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).