phenyl 3-(3-bromophenyl)sulfanyl-N-phenylprop-2-enimidate

C21H16BrNOS — CID 90789321

IUPACphenyl 3-(3-bromophenyl)sulfanyl-N-phenylprop-2-enimidate
SMILESBrc1cccc(SC=C/C(=N\c2ccccc2)Oc2ccccc2)c1
InChIInChI=1S/C21H16BrNOS/c22-17-8-7-13-20(16-17)25-15-14-21(23-18-9-3-1-4-10-18)24-19-11-5-2-6-12-19/h1-16H/b15-14?,23-21+
InChIKeyKIVQFFWKTWXTRY-BPKXBJJYSA-N
MW410.34 g/mol
LogP6.86
Rot. Bonds5

About phenyl 3-(3-bromophenyl)sulfanyl-N-phenylprop-2-enimidate

phenyl 3-(3-bromophenyl)sulfanyl-N-phenylprop-2-enimidate (PubChem CID 90789321) has the molecular formula C21H16BrNOS and a molecular weight of 410.34 g/mol. Its IUPAC name is phenyl 3-(3-bromophenyl)sulfanyl-N-phenylprop-2-enimidate.

Molecular Properties

Compound Namephenyl 3-(3-bromophenyl)sulfanyl-N-phenylprop-2-enimidate
PubChem CID90789321
Molecular FormulaC21H16BrNOS
Molecular Weight410.34 g/mol
Exact Mass409.01
IUPAC Namephenyl 3-(3-bromophenyl)sulfanyl-N-phenylprop-2-enimidate
SMILESBrc1cccc(SC=C/C(=N\c2ccccc2)Oc2ccccc2)c1
InChIInChI=1S/C21H16BrNOS/c22-17-8-7-13-20(16-17)25-15-14-21(23-18-9-3-1-4-10-18)24-19-11-5-2-6-12-19/h1-16H/b15-14?,23-21+
InChIKeyKIVQFFWKTWXTRY-BPKXBJJYSA-N
XLogP6.86
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.34
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

phenyl 3-(3-methylphenyl)sulfanyl-N-phenylprop-2-enimidate
CID 91159883
phenyl N-phenyl-3-pyridin-4-ylsulfanylprop-2-enimidate
CID 90910157
phenyl N-(4-cyanophenyl)-3-phenylsulfanylprop-2-enimidate
CID 91231799
phenyl N-phenyl-3-pyrimidin-2-ylsulfanylprop-2-enimidate
CID 90720629
phenyl (E)-3-methylsulfanyl-N-phenylprop-2-enimidate
CID 69126845
phenyl 3-methylsulfanyl-N-phenylprop-2-enimidate
CID 69126846
phenyl N-phenyl-3-pyridin-2-ylsulfanylprop-2-enimidate
CID 91613150
methyl 4-[C-(2-phenylsulfanylethenyl)-N-(4-propan-2-ylphenyl)carbonimidoyl]oxybenzoate
CID 91332175
1-(3-chlorophenyl)-3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 91164715
(E)-3-(3-fluorophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine
CID 25262144
3-(4-bromophenyl)sulfanyl-N,1-diphenylprop-2-en-1-imine
CID 74438019
1-(4-methylphenyl)-3-(3-methylphenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 91197103

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(3-bromophenyl)sulfanyl-N-phenylprop-2-enimidate?
The IUPAC name of phenyl 3-(3-bromophenyl)sulfanyl-N-phenylprop-2-enimidate (CID 90789321) is phenyl 3-(3-bromophenyl)sulfanyl-N-phenylprop-2-enimidate.
What is the SMILES notation for phenyl 3-(3-bromophenyl)sulfanyl-N-phenylprop-2-enimidate?
The canonical SMILES for phenyl 3-(3-bromophenyl)sulfanyl-N-phenylprop-2-enimidate is Brc1cccc(SC=C/C(=N\c2ccccc2)Oc2ccccc2)c1.
What is the InChIKey of phenyl 3-(3-bromophenyl)sulfanyl-N-phenylprop-2-enimidate?
The InChIKey is KIVQFFWKTWXTRY-BPKXBJJYSA-N. The full InChI is InChI=1S/C21H16BrNOS/c22-17-8-7-13-20(16-17)25-15-14-21(23-18-9-3-1-4-10-18)24-19-11-5-2-6-12-19/h1-16H/b15-14?,23-21+.
What are the key properties of phenyl 3-(3-bromophenyl)sulfanyl-N-phenylprop-2-enimidate?
phenyl 3-(3-bromophenyl)sulfanyl-N-phenylprop-2-enimidate has a molecular weight of 410.34 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(3-bromophenyl)sulfanyl-N-phenylprop-2-enimidate is sourced from PubChem (CID 90789321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).