[(Z)-2-anilino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium

C27H22N2PS+ — CID 6914226

IUPAC[(Z)-2-anilino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium
SMILESN#C/C(=C(/S)Nc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21N2PS/c28-21-26(27(31)29-22-13-5-1-6-14-22)30(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20,29H/p+1/b27-26-
InChIKeyHIQDQBOWTNDDAK-RQZHXJHFSA-O
MW437.53 g/mol
LogP5.72
Rot. Bonds6

About [(Z)-2-anilino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium

[(Z)-2-anilino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium (PubChem CID 6914226) has the molecular formula C27H22N2PS+ and a molecular weight of 437.53 g/mol. Its IUPAC name is [(Z)-2-anilino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(Z)-2-anilino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium
PubChem CID6914226
Molecular FormulaC27H22N2PS+
Molecular Weight437.53 g/mol
Exact Mass437.12
IUPAC Name[(Z)-2-anilino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium
SMILESN#C/C(=C(/S)Nc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21N2PS/c28-21-26(27(31)29-22-13-5-1-6-14-22)30(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20,29H/p+1/b27-26-
InChIKeyHIQDQBOWTNDDAK-RQZHXJHFSA-O
XLogP5.72
TPSA35.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-amino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium
CID 6083234
2-[anilino(sulfanyl)methylidene]propanedinitrile
CID 2755556
[(Z)-2-benzamido-1-cyano-2-methylsulfanylethenyl]-triphenylphosphanium
CID 6199623
[(E)-1-cyano-2-(2-phenylhydrazinyl)ethenyl]-triphenylphosphanium
CID 3090159
2-amino-2-cyano-N-phenylacetamide
CID 53416420
[(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium
CID 98404366
(Z)-2-anilino-4-phenylbut-2-enenitrile
CID 6378031
3-anilino-2-phenylbut-2-enenitrile
CID 134837967
phenylcarbamodithioic acid;hydrochloride
CID 141118460
phenylcarbamothioic S-acid;hydrofluoride
CID 175225521
carbamothioic S-acid;phenylcarbamothioic S-acid;propanenitrile
CID 146585965
(2-cyano-1-phenylethenyl)-triphenylphosphanium
CID 146162472

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-anilino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium?
The IUPAC name of [(Z)-2-anilino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium (CID 6914226) is [(Z)-2-anilino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium.
What is the SMILES notation for [(Z)-2-anilino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium?
The canonical SMILES for [(Z)-2-anilino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium is N#C/C(=C(/S)Nc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-2-anilino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium?
The InChIKey is HIQDQBOWTNDDAK-RQZHXJHFSA-O. The full InChI is InChI=1S/C27H21N2PS/c28-21-26(27(31)29-22-13-5-1-6-14-22)30(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20,29H/p+1/b27-26-.
What are the key properties of [(Z)-2-anilino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium?
[(Z)-2-anilino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium has a molecular weight of 437.53 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-anilino-1-cyano-2-sulfanylethenyl]-triphenylphosphanium is sourced from PubChem (CID 6914226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).