2-phenacylimino-1-(4-phenylsulfanylphenyl)propan-1-one

C23H19NO2S — CID 145488125

IUPAC2-phenacylimino-1-(4-phenylsulfanylphenyl)propan-1-one
SMILESC/C(=N\CC(=O)c1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C23H19NO2S/c1-17(24-16-22(25)18-8-4-2-5-9-18)23(26)19-12-14-21(15-13-19)27-20-10-6-3-7-11-20/h2-15H,16H2,1H3/b24-17+
InChIKeyKRSJBROAUNRBSF-JJIBRWJFSA-N
MW373.48 g/mol
LogP5.36
Rot. Bonds7

About 2-phenacylimino-1-(4-phenylsulfanylphenyl)propan-1-one

2-phenacylimino-1-(4-phenylsulfanylphenyl)propan-1-one (PubChem CID 145488125) has the molecular formula C23H19NO2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-phenacylimino-1-(4-phenylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name2-phenacylimino-1-(4-phenylsulfanylphenyl)propan-1-one
PubChem CID145488125
Molecular FormulaC23H19NO2S
Molecular Weight373.48 g/mol
Exact Mass373.11
IUPAC Name2-phenacylimino-1-(4-phenylsulfanylphenyl)propan-1-one
SMILESC/C(=N\CC(=O)c1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C23H19NO2S/c1-17(24-16-22(25)18-8-4-2-5-9-18)23(26)19-12-14-21(15-13-19)27-20-10-6-3-7-11-20/h2-15H,16H2,1H3/b24-17+
InChIKeyKRSJBROAUNRBSF-JJIBRWJFSA-N
XLogP5.36
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenacyliminobutan-2-ylideneamino)-1-phenylethanone
CID 58611626
2-oxo-2-(4-phenylsulfanylphenyl)acetic acid
CID 59163537
[(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate
CID 90823114
methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate
CID 59163554
2-[4-(4-benzoylphenyl)sulfanylphenyl]-1-phenylethanone
CID 151688596
bis(diphenylmethanone);phenylsulfanylbenzene
CID 159073316
methylidene-[2-oxo-2-(4-phenylsulfanylphenyl)acetyl]oxidanium
CID 162483928
ethyl 4-phenylsulfanylbenzoate
CID 15573904
(Z)-1,3-bis(4-phenylsulfanylphenyl)but-2-en-1-one
CID 6477018
[[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate
CID 146700353
N-(1-oxo-1-phenylpropan-2-ylidene)benzamide
CID 23255289
1-[4-[4-(2-oxobutanoyl)phenyl]sulfanylphenyl]butane-1,2-dione
CID 150765357

Frequently Asked Questions

What is the IUPAC name of 2-phenacylimino-1-(4-phenylsulfanylphenyl)propan-1-one?
The IUPAC name of 2-phenacylimino-1-(4-phenylsulfanylphenyl)propan-1-one (CID 145488125) is 2-phenacylimino-1-(4-phenylsulfanylphenyl)propan-1-one.
What is the SMILES notation for 2-phenacylimino-1-(4-phenylsulfanylphenyl)propan-1-one?
The canonical SMILES for 2-phenacylimino-1-(4-phenylsulfanylphenyl)propan-1-one is C/C(=N\CC(=O)c1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 2-phenacylimino-1-(4-phenylsulfanylphenyl)propan-1-one?
The InChIKey is KRSJBROAUNRBSF-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H19NO2S/c1-17(24-16-22(25)18-8-4-2-5-9-18)23(26)19-12-14-21(15-13-19)27-20-10-6-3-7-11-20/h2-15H,16H2,1H3/b24-17+.
What are the key properties of 2-phenacylimino-1-(4-phenylsulfanylphenyl)propan-1-one?
2-phenacylimino-1-(4-phenylsulfanylphenyl)propan-1-one has a molecular weight of 373.48 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenacylimino-1-(4-phenylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 145488125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).