(3E,5E)-N-butyl-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carbothioamide

C26H30N2OS — CID 155534511

IUPAC(3E,5E)-N-butyl-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carbothioamide
SMILESCCCCNC(=S)N1C/C(=C\c2ccc(C)cc2)C(=O)/C(=C/c2ccc(C)cc2)C1
InChIInChI=1S/C26H30N2OS/c1-4-5-14-27-26(30)28-17-23(15-21-10-6-19(2)7-11-21)25(29)24(18-28)16-22-12-8-20(3)9-13-22/h6-13,15-16H,4-5,14,17-18H2,1-3H3,(H,27,30)/b23-15+,24-16+
InChIKeyBMLDGKUFRPCJEK-DFEHQXHXSA-N
MW418.61 g/mol
LogP5.33
Rot. Bonds5

About (3E,5E)-N-butyl-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carbothioamide

(3E,5E)-N-butyl-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carbothioamide (PubChem CID 155534511) has the molecular formula C26H30N2OS and a molecular weight of 418.61 g/mol. Its IUPAC name is (3E,5E)-N-butyl-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carbothioamide.

Molecular Properties

Compound Name(3E,5E)-N-butyl-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carbothioamide
PubChem CID155534511
Molecular FormulaC26H30N2OS
Molecular Weight418.61 g/mol
Exact Mass418.21
IUPAC Name(3E,5E)-N-butyl-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carbothioamide
SMILESCCCCNC(=S)N1C/C(=C\c2ccc(C)cc2)C(=O)/C(=C/c2ccc(C)cc2)C1
InChIInChI=1S/C26H30N2OS/c1-4-5-14-27-26(30)28-17-23(15-21-10-6-19(2)7-11-21)25(29)24(18-28)16-22-12-8-20(3)9-13-22/h6-13,15-16H,4-5,14,17-18H2,1-3H3,(H,27,30)/b23-15+,24-16+
InChIKeyBMLDGKUFRPCJEK-DFEHQXHXSA-N
XLogP5.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.61
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Nsc632839
CID 5351362
(3E,5E)-3,5-dibenzylidenepiperidin-4-one
CID 5386428
4-Piperidinone, 3,5-bis[(4-methylphenyl)methylene]-, hydrochloride
CID 6477762
N-benzyl-4-oxopiperidine-1-carbothioamide
CID 2109989
(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 5351363
(3E,5E)-1-methyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 2265530
N-(4-Methyl-piperazine-1-carbothioyl)-3-p-tolyl-acrylamide
CID 777810
N-butyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide
CID 122188706
4-oxo-N-(2-phenylethyl)piperidine-1-carbothioamide
CID 2445240
4-Methylphenyl 1-[(prop-2-enylamino)thioxomethyl](4-piperidyl) ketone
CID 2741445
(3Z,5Z)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrochloride
CID 45281158
N-cyclohexyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide
CID 122188708

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-butyl-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carbothioamide?
The IUPAC name of (3E,5E)-N-butyl-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carbothioamide (CID 155534511) is (3E,5E)-N-butyl-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carbothioamide.
What is the SMILES notation for (3E,5E)-N-butyl-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carbothioamide?
The canonical SMILES for (3E,5E)-N-butyl-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carbothioamide is CCCCNC(=S)N1C/C(=C\c2ccc(C)cc2)C(=O)/C(=C/c2ccc(C)cc2)C1.
What is the InChIKey of (3E,5E)-N-butyl-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carbothioamide?
The InChIKey is BMLDGKUFRPCJEK-DFEHQXHXSA-N. The full InChI is InChI=1S/C26H30N2OS/c1-4-5-14-27-26(30)28-17-23(15-21-10-6-19(2)7-11-21)25(29)24(18-28)16-22-12-8-20(3)9-13-22/h6-13,15-16H,4-5,14,17-18H2,1-3H3,(H,27,30)/b23-15+,24-16+.
What are the key properties of (3E,5E)-N-butyl-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carbothioamide?
(3E,5E)-N-butyl-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carbothioamide has a molecular weight of 418.61 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-N-butyl-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carbothioamide is sourced from PubChem (CID 155534511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).