4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine-2-thione

C21H21N3OS — CID 10406417

IUPAC4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine-2-thione
SMILESS=C1CN(c2ccc(/C=C3\CCCN=C3c3cccnc3)cc2)CCO1
InChIInChI=1S/C21H21N3OS/c26-20-15-24(11-12-25-20)19-7-5-16(6-8-19)13-17-3-2-10-23-21(17)18-4-1-9-22-14-18/h1,4-9,13-14H,2-3,10-12,15H2/b17-13+
InChIKeyLMUWRMOKNPRSOQ-GHRIWEEISA-N
MW363.49 g/mol
LogP3.91
Rot. Bonds3

About 4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine-2-thione

4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine-2-thione (PubChem CID 10406417) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine-2-thione.

Molecular Properties

Compound Name4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine-2-thione
PubChem CID10406417
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine-2-thione
SMILESS=C1CN(c2ccc(/C=C3\CCCN=C3c3cccnc3)cc2)CCO1
InChIInChI=1S/C21H21N3OS/c26-20-15-24(11-12-25-20)19-7-5-16(6-8-19)13-17-3-2-10-23-21(17)18-4-1-9-22-14-18/h1,4-9,13-14H,2-3,10-12,15H2/b17-13+
InChIKeyLMUWRMOKNPRSOQ-GHRIWEEISA-N
XLogP3.91
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine-2-thione with MolForge

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Related Compounds

3-[(5E)-5-[(4-phenylphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride
CID 161148903
3-[(5E)-5-[(4-methylphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
CID 11550686
1-cyclopentyl-4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane
CID 58911220
1-[3-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]piperazine
CID 58911166
3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride
CID 46703198
2-cyclopropyl-4-[4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane-1-carbaldehyde
CID 87260616
4-[4-[[6-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-pyridin-5-ylidene]methyl]phenyl]morpholine;dihydrochloride
CID 68579384
2,2,2-trifluoro-1-[4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-2,3-dihydropyrazin-1-yl]ethanone
CID 88961397
3-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride
CID 10315245
1-phenyl-3-[4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]urea
CID 67337458
7-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one
CID 67024548
3-[5-[(4-fluoro-3-phenylphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
CID 67338026

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine-2-thione?
The IUPAC name of 4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine-2-thione (CID 10406417) is 4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine-2-thione.
What is the SMILES notation for 4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine-2-thione?
The canonical SMILES for 4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine-2-thione is S=C1CN(c2ccc(/C=C3\CCCN=C3c3cccnc3)cc2)CCO1.
What is the InChIKey of 4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine-2-thione?
The InChIKey is LMUWRMOKNPRSOQ-GHRIWEEISA-N. The full InChI is InChI=1S/C21H21N3OS/c26-20-15-24(11-12-25-20)19-7-5-16(6-8-19)13-17-3-2-10-23-21(17)18-4-1-9-22-14-18/h1,4-9,13-14H,2-3,10-12,15H2/b17-13+.
What are the key properties of 4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine-2-thione?
4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine-2-thione has a molecular weight of 363.49 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]morpholine-2-thione is sourced from PubChem (CID 10406417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).