3-(4-bromophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine

C21H16BrNS — CID 74438019

IUPAC3-(4-bromophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine
SMILESBrc1ccc(SC=C/C(=N/c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H16BrNS/c22-18-11-13-20(14-12-18)24-16-15-21(17-7-3-1-4-8-17)23-19-9-5-2-6-10-19/h1-16H/b16-15?,23-21-
InChIKeyUYYRPSJDGCLVEO-NQJKGGHYSA-N
MW394.34 g/mol
LogP6.88
Rot. Bonds5

About 3-(4-bromophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine

3-(4-bromophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine (PubChem CID 74438019) has the molecular formula C21H16BrNS and a molecular weight of 394.34 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine
PubChem CID74438019
Molecular FormulaC21H16BrNS
Molecular Weight394.34 g/mol
Exact Mass393.02
IUPAC Name3-(4-bromophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine
SMILESBrc1ccc(SC=C/C(=N/c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H16BrNS/c22-18-11-13-20(14-12-18)24-16-15-21(17-7-3-1-4-8-17)23-19-9-5-2-6-10-19/h1-16H/b16-15?,23-21-
InChIKeyUYYRPSJDGCLVEO-NQJKGGHYSA-N
XLogP6.88
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.34
LogP ≤ 56.88
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-1-(4-methylphenyl)-N-phenylprop-2-en-1-imine
CID 90986507
3-(4-bromophenyl)sulfanyl-1-(4-methoxyphenyl)-N-phenylprop-2-en-1-imine
CID 91104973
(E)-1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 25261838
(E)-3-(3-fluorophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine
CID 25262144
1-(4-methylphenyl)-3-(3-methylphenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 91197103
(E)-1-(3-fluorophenyl)-N-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-en-1-imine
CID 87603755
(E)-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 25261997
(E)-N-(3-chlorophenyl)-1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-en-1-imine
CID 87604088
1-(3-chlorophenyl)-3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 91164715
(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
1-(3-methoxyphenyl)-N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-en-1-imine
CID 91443377

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine (CID 74438019) is 3-(4-bromophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine is Brc1ccc(SC=C/C(=N/c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine?
The InChIKey is UYYRPSJDGCLVEO-NQJKGGHYSA-N. The full InChI is InChI=1S/C21H16BrNS/c22-18-11-13-20(14-12-18)24-16-15-21(17-7-3-1-4-8-17)23-19-9-5-2-6-10-19/h1-16H/b16-15?,23-21-.
What are the key properties of 3-(4-bromophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine?
3-(4-bromophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine has a molecular weight of 394.34 g/mol, XLogP of 6.88, 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-N,1-diphenylprop-2-en-1-imine is sourced from PubChem (CID 74438019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).