ethane;methanethiol;2-methylimino-2-[5-methyl-1-[4-(2-methylidenepiperidin-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-4-yl]acetaldehyde;1-methyl-4-propylbenzene

C36H55N3O2S — CID 166529381

IUPACethane;methanethiol;2-methylimino-2-[5-methyl-1-[4-(2-methylidenepiperidin-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-4-yl]acetaldehyde;1-methyl-4-propylbenzene
SMILESC=C1CCCCN1c1ccc(N2CCC(/C(C=O)=N/C)=C(C)C2=O)cc1.CC.CC.CCCc1ccc(C)cc1.CS
InChIInChI=1S/C21H25N3O2.C10H14.2C2H6.CH4S/c1-15-6-4-5-12-23(15)17-7-9-18(10-8-17)24-13-11-19(16(2)21(24)26)20(14-25)22-3;1-3-4-10-7-5-9(2)6-8-10;3*1-2/h7-10,14H,1,4-6,11-13H2,2-3H3;5-8H,3-4H2,1-2H3;2*1-2H3;2H,1H3/b22-20+;;;;
InChIKeyUJUMETWCTPYQGM-GUALQYQXSA-N
MW593.92 g/mol
LogP9.06
Rot. Bonds6

About ethane;methanethiol;2-methylimino-2-[5-methyl-1-[4-(2-methylidenepiperidin-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-4-yl]acetaldehyde;1-methyl-4-propylbenzene

ethane;methanethiol;2-methylimino-2-[5-methyl-1-[4-(2-methylidenepiperidin-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-4-yl]acetaldehyde;1-methyl-4-propylbenzene (PubChem CID 166529381) has the molecular formula C36H55N3O2S and a molecular weight of 593.92 g/mol. Its IUPAC name is ethane;methanethiol;2-methylimino-2-[5-methyl-1-[4-(2-methylidenepiperidin-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-4-yl]acetaldehyde;1-methyl-4-propylbenzene.

Molecular Properties

Compound Nameethane;methanethiol;2-methylimino-2-[5-methyl-1-[4-(2-methylidenepiperidin-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-4-yl]acetaldehyde;1-methyl-4-propylbenzene
PubChem CID166529381
Molecular FormulaC36H55N3O2S
Molecular Weight593.92 g/mol
Exact Mass593.40
IUPAC Nameethane;methanethiol;2-methylimino-2-[5-methyl-1-[4-(2-methylidenepiperidin-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-4-yl]acetaldehyde;1-methyl-4-propylbenzene
SMILESC=C1CCCCN1c1ccc(N2CCC(/C(C=O)=N/C)=C(C)C2=O)cc1.CC.CC.CCCc1ccc(C)cc1.CS
InChIInChI=1S/C21H25N3O2.C10H14.2C2H6.CH4S/c1-15-6-4-5-12-23(15)17-7-9-18(10-8-17)24-13-11-19(16(2)21(24)26)20(14-25)22-3;1-3-4-10-7-5-9(2)6-8-10;3*1-2/h7-10,14H,1,4-6,11-13H2,2-3H3;5-8H,3-4H2,1-2H3;2*1-2H3;2H,1H3/b22-20+;;;;
InChIKeyUJUMETWCTPYQGM-GUALQYQXSA-N
XLogP9.06
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.92
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethane;methanethiol;2-methylimino-2-[5-methyl-1-[4-(2-methylidenepiperidin-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-4-yl]acetaldehyde;1-methyl-4-propylbenzene with MolForge

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Related Compounds

ethane;2-methylidene-1-(4-methylphenyl)piperidine
CID 162730380
1-(4-ethylphenyl)-2-methylidenepyrrolidine
CID 155197787
ethane;formamide;1-methyl-4-propylbenzene
CID 143471754
1-(4-propylphenyl)pyrrolidin-2-imine
CID 43378673
benzene;ethane;1-(4-fluorophenyl)azetidin-2-one;1-fluoro-4-propylbenzene
CID 170633594
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111601627
3-cyclopropyl-1-(4-propylphenyl)-1,4-diazepane-2,5-dione
CID 64960791
ethane;1-(4-methylphenyl)pyrrolidin-2-one
CID 143607645
2-methylidene-1-phenylpiperidine
CID 54477210
ethyl 2-[5-hydroxy-6-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]-2,3-dihydropyridin-4-yl]-2-oxoacetate
CID 90154880
butane;ethane;1-methyl-4-propylbenzene;propane
CID 142050311
1-(4-propylphenyl)imidazolidine-2,4-dione
CID 79777361

Frequently Asked Questions

What is the IUPAC name of ethane;methanethiol;2-methylimino-2-[5-methyl-1-[4-(2-methylidenepiperidin-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-4-yl]acetaldehyde;1-methyl-4-propylbenzene?
The IUPAC name of ethane;methanethiol;2-methylimino-2-[5-methyl-1-[4-(2-methylidenepiperidin-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-4-yl]acetaldehyde;1-methyl-4-propylbenzene (CID 166529381) is ethane;methanethiol;2-methylimino-2-[5-methyl-1-[4-(2-methylidenepiperidin-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-4-yl]acetaldehyde;1-methyl-4-propylbenzene.
What is the SMILES notation for ethane;methanethiol;2-methylimino-2-[5-methyl-1-[4-(2-methylidenepiperidin-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-4-yl]acetaldehyde;1-methyl-4-propylbenzene?
The canonical SMILES for ethane;methanethiol;2-methylimino-2-[5-methyl-1-[4-(2-methylidenepiperidin-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-4-yl]acetaldehyde;1-methyl-4-propylbenzene is C=C1CCCCN1c1ccc(N2CCC(/C(C=O)=N/C)=C(C)C2=O)cc1.CC.CC.CCCc1ccc(C)cc1.CS.
What is the InChIKey of ethane;methanethiol;2-methylimino-2-[5-methyl-1-[4-(2-methylidenepiperidin-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-4-yl]acetaldehyde;1-methyl-4-propylbenzene?
The InChIKey is UJUMETWCTPYQGM-GUALQYQXSA-N. The full InChI is InChI=1S/C21H25N3O2.C10H14.2C2H6.CH4S/c1-15-6-4-5-12-23(15)17-7-9-18(10-8-17)24-13-11-19(16(2)21(24)26)20(14-25)22-3;1-3-4-10-7-5-9(2)6-8-10;3*1-2/h7-10,14H,1,4-6,11-13H2,2-3H3;5-8H,3-4H2,1-2H3;2*1-2H3;2H,1H3/b22-20+;;;;.
What are the key properties of ethane;methanethiol;2-methylimino-2-[5-methyl-1-[4-(2-methylidenepiperidin-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-4-yl]acetaldehyde;1-methyl-4-propylbenzene?
ethane;methanethiol;2-methylimino-2-[5-methyl-1-[4-(2-methylidenepiperidin-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-4-yl]acetaldehyde;1-methyl-4-propylbenzene has a molecular weight of 593.92 g/mol, XLogP of 9.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanethiol;2-methylimino-2-[5-methyl-1-[4-(2-methylidenepiperidin-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-4-yl]acetaldehyde;1-methyl-4-propylbenzene is sourced from PubChem (CID 166529381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).