phenyl N-(4-cyanophenyl)-3-phenylsulfanylprop-2-enimidate

C22H16N2OS — CID 91231799

IUPACphenyl N-(4-cyanophenyl)-3-phenylsulfanylprop-2-enimidate
SMILESN#Cc1ccc(/N=C(\C=CSc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C22H16N2OS/c23-17-18-11-13-19(14-12-18)24-22(25-20-7-3-1-4-8-20)15-16-26-21-9-5-2-6-10-21/h1-16H/b16-15?,24-22+
InChIKeyRDDKQRMDLGNJOB-AODJLUEHSA-N
MW356.45 g/mol
LogP5.97
Rot. Bonds5

About phenyl N-(4-cyanophenyl)-3-phenylsulfanylprop-2-enimidate

phenyl N-(4-cyanophenyl)-3-phenylsulfanylprop-2-enimidate (PubChem CID 91231799) has the molecular formula C22H16N2OS and a molecular weight of 356.45 g/mol. Its IUPAC name is phenyl N-(4-cyanophenyl)-3-phenylsulfanylprop-2-enimidate.

Molecular Properties

Compound Namephenyl N-(4-cyanophenyl)-3-phenylsulfanylprop-2-enimidate
PubChem CID91231799
Molecular FormulaC22H16N2OS
Molecular Weight356.45 g/mol
Exact Mass356.10
IUPAC Namephenyl N-(4-cyanophenyl)-3-phenylsulfanylprop-2-enimidate
SMILESN#Cc1ccc(/N=C(\C=CSc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C22H16N2OS/c23-17-18-11-13-19(14-12-18)24-22(25-20-7-3-1-4-8-20)15-16-26-21-9-5-2-6-10-21/h1-16H/b16-15?,24-22+
InChIKeyRDDKQRMDLGNJOB-AODJLUEHSA-N
XLogP5.97
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.45
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phenyl N-(4-cyanophenyl)-3-phenylsulfanylprop-2-enimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl N-phenyl-3-pyridin-4-ylsulfanylprop-2-enimidate
CID 90910157
phenyl 3-(3-methylphenyl)sulfanyl-N-phenylprop-2-enimidate
CID 91159883
phenyl 3-(3-bromophenyl)sulfanyl-N-phenylprop-2-enimidate
CID 90789321
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
(4-cyanophenyl) 4-phenoxy-N-phenylbenzenecarboximidate
CID 10916146
phenyl 3-phenoxy-N-(4-propan-2-ylphenyl)prop-2-enimidate
CID 90699433
azane;(E)-3-phenylsulfanylprop-2-enoic acid
CID 131666969
phenyl N-(4-acetylphenyl)-3-phenoxyprop-2-enimidate
CID 91481132

Frequently Asked Questions

What is the IUPAC name of phenyl N-(4-cyanophenyl)-3-phenylsulfanylprop-2-enimidate?
The IUPAC name of phenyl N-(4-cyanophenyl)-3-phenylsulfanylprop-2-enimidate (CID 91231799) is phenyl N-(4-cyanophenyl)-3-phenylsulfanylprop-2-enimidate.
What is the SMILES notation for phenyl N-(4-cyanophenyl)-3-phenylsulfanylprop-2-enimidate?
The canonical SMILES for phenyl N-(4-cyanophenyl)-3-phenylsulfanylprop-2-enimidate is N#Cc1ccc(/N=C(\C=CSc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of phenyl N-(4-cyanophenyl)-3-phenylsulfanylprop-2-enimidate?
The InChIKey is RDDKQRMDLGNJOB-AODJLUEHSA-N. The full InChI is InChI=1S/C22H16N2OS/c23-17-18-11-13-19(14-12-18)24-22(25-20-7-3-1-4-8-20)15-16-26-21-9-5-2-6-10-21/h1-16H/b16-15?,24-22+.
What are the key properties of phenyl N-(4-cyanophenyl)-3-phenylsulfanylprop-2-enimidate?
phenyl N-(4-cyanophenyl)-3-phenylsulfanylprop-2-enimidate has a molecular weight of 356.45 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(4-cyanophenyl)-3-phenylsulfanylprop-2-enimidate is sourced from PubChem (CID 91231799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).