phenacyl (3E,5E)-3,5-bis[(3-methylphenyl)methylidene]-4-oxopiperidine-1-carbodithioate

C30H27NO2S2 — CID 166176861

IUPACphenacyl (3E,5E)-3,5-bis[(3-methylphenyl)methylidene]-4-oxopiperidine-1-carbodithioate
SMILESCc1cccc(/C=C2\CN(C(=S)SCC(=O)c3ccccc3)C/C(=C\c3cccc(C)c3)C2=O)c1
InChIInChI=1S/C30H27NO2S2/c1-21-8-6-10-23(14-21)16-26-18-31(30(34)35-20-28(32)25-12-4-3-5-13-25)19-27(29(26)33)17-24-11-7-9-22(2)15-24/h3-17H,18-20H2,1-2H3/b26-16+,27-17+
InChIKeyXBQWULANCQWQLQ-CTVDDJEBSA-N
MW497.69 g/mol
LogP6.56
Rot. Bonds5

About phenacyl (3E,5E)-3,5-bis[(3-methylphenyl)methylidene]-4-oxopiperidine-1-carbodithioate

phenacyl (3E,5E)-3,5-bis[(3-methylphenyl)methylidene]-4-oxopiperidine-1-carbodithioate (PubChem CID 166176861) has the molecular formula C30H27NO2S2 and a molecular weight of 497.69 g/mol. Its IUPAC name is phenacyl (3E,5E)-3,5-bis[(3-methylphenyl)methylidene]-4-oxopiperidine-1-carbodithioate.

Molecular Properties

Compound Namephenacyl (3E,5E)-3,5-bis[(3-methylphenyl)methylidene]-4-oxopiperidine-1-carbodithioate
PubChem CID166176861
Molecular FormulaC30H27NO2S2
Molecular Weight497.69 g/mol
Exact Mass497.15
IUPAC Namephenacyl (3E,5E)-3,5-bis[(3-methylphenyl)methylidene]-4-oxopiperidine-1-carbodithioate
SMILESCc1cccc(/C=C2\CN(C(=S)SCC(=O)c3ccccc3)C/C(=C\c3cccc(C)c3)C2=O)c1
InChIInChI=1S/C30H27NO2S2/c1-21-8-6-10-23(14-21)16-26-18-31(30(34)35-20-28(32)25-12-4-3-5-13-25)19-27(29(26)33)17-24-11-7-9-22(2)15-24/h3-17H,18-20H2,1-2H3/b26-16+,27-17+
InChIKeyXBQWULANCQWQLQ-CTVDDJEBSA-N
XLogP6.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.69
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-3,5-dibenzylidene-1-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carbonyl]benzoyl]piperidin-4-one
CID 70685306
(3E,5E)-3,5-dibenzylidene-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-one
CID 12046374
(3Z,5Z)-1-acetyl-3,5-dibenzylidenepiperidin-4-one
CID 92525029
S-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate
CID 143157663
(3E,5E)-1-(benzenecarbonothioyl)-3,5-bis[(3-methoxy-4-propoxyphenyl)methylidene]piperidin-4-one
CID 155530851
(3E,5E)-3,5-bis[[3-bromo-4-(methoxymethoxy)phenyl]methylidene]-1-phenacylpiperidin-4-one
CID 53364005
O-ethyl phenacylsulfanylmethanethioate
CID 3787768
(3E,5E)-3,5-bis[(4-benzoylphenyl)methylidene]-1-methylpiperidin-4-one
CID 134096311
2-(3-methylphenyl)sulfinyl-1-phenylethanone
CID 64639967
(6Z)-6-[(3-methylphenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 92525608
(3Z)-3-[(3-methylphenyl)methylidene]chromen-4-one
CID 2623286
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254

Frequently Asked Questions

What is the IUPAC name of phenacyl (3E,5E)-3,5-bis[(3-methylphenyl)methylidene]-4-oxopiperidine-1-carbodithioate?
The IUPAC name of phenacyl (3E,5E)-3,5-bis[(3-methylphenyl)methylidene]-4-oxopiperidine-1-carbodithioate (CID 166176861) is phenacyl (3E,5E)-3,5-bis[(3-methylphenyl)methylidene]-4-oxopiperidine-1-carbodithioate.
What is the SMILES notation for phenacyl (3E,5E)-3,5-bis[(3-methylphenyl)methylidene]-4-oxopiperidine-1-carbodithioate?
The canonical SMILES for phenacyl (3E,5E)-3,5-bis[(3-methylphenyl)methylidene]-4-oxopiperidine-1-carbodithioate is Cc1cccc(/C=C2\CN(C(=S)SCC(=O)c3ccccc3)C/C(=C\c3cccc(C)c3)C2=O)c1.
What is the InChIKey of phenacyl (3E,5E)-3,5-bis[(3-methylphenyl)methylidene]-4-oxopiperidine-1-carbodithioate?
The InChIKey is XBQWULANCQWQLQ-CTVDDJEBSA-N. The full InChI is InChI=1S/C30H27NO2S2/c1-21-8-6-10-23(14-21)16-26-18-31(30(34)35-20-28(32)25-12-4-3-5-13-25)19-27(29(26)33)17-24-11-7-9-22(2)15-24/h3-17H,18-20H2,1-2H3/b26-16+,27-17+.
What are the key properties of phenacyl (3E,5E)-3,5-bis[(3-methylphenyl)methylidene]-4-oxopiperidine-1-carbodithioate?
phenacyl (3E,5E)-3,5-bis[(3-methylphenyl)methylidene]-4-oxopiperidine-1-carbodithioate has a molecular weight of 497.69 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (3E,5E)-3,5-bis[(3-methylphenyl)methylidene]-4-oxopiperidine-1-carbodithioate is sourced from PubChem (CID 166176861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).