phenyl N-phenyl-3-pyridin-2-ylsulfanylprop-2-enimidate

C20H16N2OS — CID 91613150

IUPACphenyl N-phenyl-3-pyridin-2-ylsulfanylprop-2-enimidate
SMILESC(=C/C(=N\c1ccccc1)Oc1ccccc1)Sc1ccccn1
InChIInChI=1S/C20H16N2OS/c1-3-9-17(10-4-1)22-19(23-18-11-5-2-6-12-18)14-16-24-20-13-7-8-15-21-20/h1-16H/b16-14?,22-19+
InChIKeyMMVSHEFRUTVYRK-WNZGCMRQSA-N
MW332.43 g/mol
LogP5.50
Rot. Bonds5

About phenyl N-phenyl-3-pyridin-2-ylsulfanylprop-2-enimidate

phenyl N-phenyl-3-pyridin-2-ylsulfanylprop-2-enimidate (PubChem CID 91613150) has the molecular formula C20H16N2OS and a molecular weight of 332.43 g/mol. Its IUPAC name is phenyl N-phenyl-3-pyridin-2-ylsulfanylprop-2-enimidate.

Molecular Properties

Compound Namephenyl N-phenyl-3-pyridin-2-ylsulfanylprop-2-enimidate
PubChem CID91613150
Molecular FormulaC20H16N2OS
Molecular Weight332.43 g/mol
Exact Mass332.10
IUPAC Namephenyl N-phenyl-3-pyridin-2-ylsulfanylprop-2-enimidate
SMILESC(=C/C(=N\c1ccccc1)Oc1ccccc1)Sc1ccccn1
InChIInChI=1S/C20H16N2OS/c1-3-9-17(10-4-1)22-19(23-18-11-5-2-6-12-18)14-16-24-20-13-7-8-15-21-20/h1-16H/b16-14?,22-19+
InChIKeyMMVSHEFRUTVYRK-WNZGCMRQSA-N
XLogP5.50
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.43
LogP ≤ 55.50
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'}

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Related Compounds

phenyl N-phenyl-3-pyrimidin-2-ylsulfanylprop-2-enimidate
CID 90720629
phenyl N-phenyl-3-pyridin-4-ylsulfanylprop-2-enimidate
CID 90910157
phenyl (E)-3-methylsulfanyl-N-phenylprop-2-enimidate
CID 69126845
phenyl 3-methylsulfanyl-N-phenylprop-2-enimidate
CID 69126846
phenyl 3-(3-methylphenyl)sulfanyl-N-phenylprop-2-enimidate
CID 91159883
phenyl 3-(3-bromophenyl)sulfanyl-N-phenylprop-2-enimidate
CID 90789321
phenyl N-(4-cyanophenyl)-3-phenylsulfanylprop-2-enimidate
CID 91231799
phenyl 3-phenoxy-N-(4-propan-2-ylphenyl)prop-2-enimidate
CID 90699433
pyridin-2-yl methanedithioate
CID 121263494
(E)-1-pyridin-2-ylsulfanylprop-1-en-1-ol
CID 88974349
phenyl N-(4-acetylphenyl)-3-phenoxyprop-2-enimidate
CID 91481132
2-hydroxysulfanylpyridine
CID 12046445

Frequently Asked Questions

What is the IUPAC name of phenyl N-phenyl-3-pyridin-2-ylsulfanylprop-2-enimidate?
The IUPAC name of phenyl N-phenyl-3-pyridin-2-ylsulfanylprop-2-enimidate (CID 91613150) is phenyl N-phenyl-3-pyridin-2-ylsulfanylprop-2-enimidate.
What is the SMILES notation for phenyl N-phenyl-3-pyridin-2-ylsulfanylprop-2-enimidate?
The canonical SMILES for phenyl N-phenyl-3-pyridin-2-ylsulfanylprop-2-enimidate is C(=C/C(=N\c1ccccc1)Oc1ccccc1)Sc1ccccn1.
What is the InChIKey of phenyl N-phenyl-3-pyridin-2-ylsulfanylprop-2-enimidate?
The InChIKey is MMVSHEFRUTVYRK-WNZGCMRQSA-N. The full InChI is InChI=1S/C20H16N2OS/c1-3-9-17(10-4-1)22-19(23-18-11-5-2-6-12-18)14-16-24-20-13-7-8-15-21-20/h1-16H/b16-14?,22-19+.
What are the key properties of phenyl N-phenyl-3-pyridin-2-ylsulfanylprop-2-enimidate?
phenyl N-phenyl-3-pyridin-2-ylsulfanylprop-2-enimidate has a molecular weight of 332.43 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-phenyl-3-pyridin-2-ylsulfanylprop-2-enimidate is sourced from PubChem (CID 91613150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).