1-[[2-[3-(4-ethylphenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole

C20H28N2S2 — CID 20518499

IUPAC1-[[2-[3-(4-ethylphenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
SMILESCCc1ccc(CCCC2(Cn3ccnc3)SCCC(C)S2)cc1
InChIInChI=1S/C20H28N2S2/c1-3-18-6-8-19(9-7-18)5-4-11-20(15-22-13-12-21-16-22)23-14-10-17(2)24-20/h6-9,12-13,16-17H,3-5,10-11,14-15H2,1-2H3
InChIKeyZVVXNOZYKBPYDV-UHFFFAOYSA-N
MW360.59 g/mol
LogP5.42
Rot. Bonds7

About 1-[[2-[3-(4-ethylphenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole

1-[[2-[3-(4-ethylphenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole (PubChem CID 20518499) has the molecular formula C20H28N2S2 and a molecular weight of 360.59 g/mol. Its IUPAC name is 1-[[2-[3-(4-ethylphenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[2-[3-(4-ethylphenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
PubChem CID20518499
Molecular FormulaC20H28N2S2
Molecular Weight360.59 g/mol
Exact Mass360.17
IUPAC Name1-[[2-[3-(4-ethylphenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
SMILESCCc1ccc(CCCC2(Cn3ccnc3)SCCC(C)S2)cc1
InChIInChI=1S/C20H28N2S2/c1-3-18-6-8-19(9-7-18)5-4-11-20(15-22-13-12-21-16-22)23-14-10-17(2)24-20/h6-9,12-13,16-17H,3-5,10-11,14-15H2,1-2H3
InChIKeyZVVXNOZYKBPYDV-UHFFFAOYSA-N
XLogP5.42
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.59
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
CID 20518787
1-[[4-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole
CID 20518457
1-[[2-[3-(4-chlorophenyl)propyl]-4-ethyl-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518474
1-[[2-(3-phenylpropyl)-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518699
1-[[2-[3-(4-methoxyphenyl)propyl]-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518795
1-[[4-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole
CID 20518480
1-[[2-(3-phenylpropyl)-1,3-dithian-2-yl]methyl]imidazole
CID 20518793
1-[2-[4-butyl-2-[2-(4-ethylphenyl)ethyl]-1,3-dithian-2-yl]ethyl]imidazole
CID 20518379
1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518961
1-[[2-[2-(4-ethoxyphenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518645
1-[[4-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518504
1-[(2-octyl-1,3-dithiolan-2-yl)methyl]imidazole
CID 13365931

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-(4-ethylphenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole?
The IUPAC name of 1-[[2-[3-(4-ethylphenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole (CID 20518499) is 1-[[2-[3-(4-ethylphenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[2-[3-(4-ethylphenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[2-[3-(4-ethylphenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole is CCc1ccc(CCCC2(Cn3ccnc3)SCCC(C)S2)cc1.
What is the InChIKey of 1-[[2-[3-(4-ethylphenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole?
The InChIKey is ZVVXNOZYKBPYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2S2/c1-3-18-6-8-19(9-7-18)5-4-11-20(15-22-13-12-21-16-22)23-14-10-17(2)24-20/h6-9,12-13,16-17H,3-5,10-11,14-15H2,1-2H3.
What are the key properties of 1-[[2-[3-(4-ethylphenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole?
1-[[2-[3-(4-ethylphenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole has a molecular weight of 360.59 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-(4-ethylphenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole is sourced from PubChem (CID 20518499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).