[(Z)-2-benzamido-1-cyano-2-methylsulfanylethenyl]-triphenylphosphanium

C29H24N2OPS+ — CID 6199623

IUPAC[(Z)-2-benzamido-1-cyano-2-methylsulfanylethenyl]-triphenylphosphanium
SMILESCS/C(NC(=O)c1ccccc1)=C(/C#N)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H23N2OPS/c1-34-29(31-28(32)23-14-6-2-7-15-23)27(22-30)33(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-21H,1H3/p+1/b29-27-
InChIKeyBGYZOIBPWPIYDA-OHYPFYFLSA-O
MW479.57 g/mol
LogP5.47
Rot. Bonds7

About [(Z)-2-benzamido-1-cyano-2-methylsulfanylethenyl]-triphenylphosphanium

[(Z)-2-benzamido-1-cyano-2-methylsulfanylethenyl]-triphenylphosphanium (PubChem CID 6199623) has the molecular formula C29H24N2OPS+ and a molecular weight of 479.57 g/mol. Its IUPAC name is [(Z)-2-benzamido-1-cyano-2-methylsulfanylethenyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(Z)-2-benzamido-1-cyano-2-methylsulfanylethenyl]-triphenylphosphanium
PubChem CID6199623
Molecular FormulaC29H24N2OPS+
Molecular Weight479.57 g/mol
Exact Mass479.13
IUPAC Name[(Z)-2-benzamido-1-cyano-2-methylsulfanylethenyl]-triphenylphosphanium
SMILESCS/C(NC(=O)c1ccccc1)=C(/C#N)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H23N2OPS/c1-34-29(31-28(32)23-14-6-2-7-15-23)27(22-30)33(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-21H,1H3/p+1/b29-27-
InChIKeyBGYZOIBPWPIYDA-OHYPFYFLSA-O
XLogP5.47
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium
CID 3090277
[1-[(4-methylbenzoyl)amino]-1-methylsulfanyl-3-oxo-3-phenylprop-1-en-2-yl]-triphenylphosphanium iodide
CID 42917227
ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
CID 166593676
N-carbonocyanidoylbenzamide
CID 121227366
[(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium
CID 6912453
(1-benzamido-2-chloroethenyl)-triphenylphosphanium chloride
CID 2784111
[(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide
CID 126957776
(1-benzamido-2-phenylsulfanylethenyl)-triphenylphosphanium
CID 3090276
[(E)-1-benzamido-2-(4-methylanilino)ethenyl]-triphenylphosphanium
CID 6018832
[(E)-1-benzamido-2-chloro-2-(4-chlorophenyl)ethenyl]-triphenylphosphanium
CID 54733099
(1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium
CID 4599843
[(Z)-1-benzamido-2-chloro-2-ethylsulfanylethenyl]-triphenylphosphanium;perchloric acid
CID 126957753

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-benzamido-1-cyano-2-methylsulfanylethenyl]-triphenylphosphanium?
The IUPAC name of [(Z)-2-benzamido-1-cyano-2-methylsulfanylethenyl]-triphenylphosphanium (CID 6199623) is [(Z)-2-benzamido-1-cyano-2-methylsulfanylethenyl]-triphenylphosphanium.
What is the SMILES notation for [(Z)-2-benzamido-1-cyano-2-methylsulfanylethenyl]-triphenylphosphanium?
The canonical SMILES for [(Z)-2-benzamido-1-cyano-2-methylsulfanylethenyl]-triphenylphosphanium is CS/C(NC(=O)c1ccccc1)=C(/C#N)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-2-benzamido-1-cyano-2-methylsulfanylethenyl]-triphenylphosphanium?
The InChIKey is BGYZOIBPWPIYDA-OHYPFYFLSA-O. The full InChI is InChI=1S/C29H23N2OPS/c1-34-29(31-28(32)23-14-6-2-7-15-23)27(22-30)33(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-21H,1H3/p+1/b29-27-.
What are the key properties of [(Z)-2-benzamido-1-cyano-2-methylsulfanylethenyl]-triphenylphosphanium?
[(Z)-2-benzamido-1-cyano-2-methylsulfanylethenyl]-triphenylphosphanium has a molecular weight of 479.57 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-benzamido-1-cyano-2-methylsulfanylethenyl]-triphenylphosphanium is sourced from PubChem (CID 6199623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).