1-[2-[4-butyl-2-[2-(4-ethylphenyl)ethyl]-1,3-dithian-2-yl]ethyl]imidazole

C23H34N2S2 — CID 20518379

IUPAC1-[2-[4-butyl-2-[2-(4-ethylphenyl)ethyl]-1,3-dithian-2-yl]ethyl]imidazole
SMILESCCCCC1CCSC(CCc2ccc(CC)cc2)(CCn2ccnc2)S1
InChIInChI=1S/C23H34N2S2/c1-3-5-6-22-12-18-26-23(27-22,14-16-25-17-15-24-19-25)13-11-21-9-7-20(4-2)8-10-21/h7-10,15,17,19,22H,3-6,11-14,16,18H2,1-2H3
InChIKeyPMBCEWKDPKBFFQ-UHFFFAOYSA-N
MW402.67 g/mol
LogP6.59
Rot. Bonds10

About 1-[2-[4-butyl-2-[2-(4-ethylphenyl)ethyl]-1,3-dithian-2-yl]ethyl]imidazole

1-[2-[4-butyl-2-[2-(4-ethylphenyl)ethyl]-1,3-dithian-2-yl]ethyl]imidazole (PubChem CID 20518379) has the molecular formula C23H34N2S2 and a molecular weight of 402.67 g/mol. Its IUPAC name is 1-[2-[4-butyl-2-[2-(4-ethylphenyl)ethyl]-1,3-dithian-2-yl]ethyl]imidazole.

Molecular Properties

Compound Name1-[2-[4-butyl-2-[2-(4-ethylphenyl)ethyl]-1,3-dithian-2-yl]ethyl]imidazole
PubChem CID20518379
Molecular FormulaC23H34N2S2
Molecular Weight402.67 g/mol
Exact Mass402.22
IUPAC Name1-[2-[4-butyl-2-[2-(4-ethylphenyl)ethyl]-1,3-dithian-2-yl]ethyl]imidazole
SMILESCCCCC1CCSC(CCc2ccc(CC)cc2)(CCn2ccnc2)S1
InChIInChI=1S/C23H34N2S2/c1-3-5-6-22-12-18-26-23(27-22,14-16-25-17-15-24-19-25)13-11-21-9-7-20(4-2)8-10-21/h7-10,15,17,19,22H,3-6,11-14,16,18H2,1-2H3
InChIKeyPMBCEWKDPKBFFQ-UHFFFAOYSA-N
XLogP6.59
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.67
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-[3-(4-ethylphenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
CID 20518499
1-[2-[2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,3-dithian-2-yl]ethyl]imidazole
CID 20518821
1-[[4-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole
CID 20518480
1-[2-(2-propyl-1,3-dithiolan-2-yl)ethyl]imidazole
CID 13365927
1-[[4-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole
CID 20518457
1-[2-[4-ethyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithian-2-yl]ethyl]imidazole
CID 20518578
1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
CID 20518787
1-[[2-[2-(4-ethoxyphenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518645
1-[3-[4-butyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithiolan-2-yl]propyl]imidazole
CID 20518543
1-[[4-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518504
1-[2-[2-[(4-chlorophenyl)methyl]-1,3-dithiolan-2-yl]ethyl]imidazole
CID 20518875
1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole
CID 13084411

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-butyl-2-[2-(4-ethylphenyl)ethyl]-1,3-dithian-2-yl]ethyl]imidazole?
The IUPAC name of 1-[2-[4-butyl-2-[2-(4-ethylphenyl)ethyl]-1,3-dithian-2-yl]ethyl]imidazole (CID 20518379) is 1-[2-[4-butyl-2-[2-(4-ethylphenyl)ethyl]-1,3-dithian-2-yl]ethyl]imidazole.
What is the SMILES notation for 1-[2-[4-butyl-2-[2-(4-ethylphenyl)ethyl]-1,3-dithian-2-yl]ethyl]imidazole?
The canonical SMILES for 1-[2-[4-butyl-2-[2-(4-ethylphenyl)ethyl]-1,3-dithian-2-yl]ethyl]imidazole is CCCCC1CCSC(CCc2ccc(CC)cc2)(CCn2ccnc2)S1.
What is the InChIKey of 1-[2-[4-butyl-2-[2-(4-ethylphenyl)ethyl]-1,3-dithian-2-yl]ethyl]imidazole?
The InChIKey is PMBCEWKDPKBFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2S2/c1-3-5-6-22-12-18-26-23(27-22,14-16-25-17-15-24-19-25)13-11-21-9-7-20(4-2)8-10-21/h7-10,15,17,19,22H,3-6,11-14,16,18H2,1-2H3.
What are the key properties of 1-[2-[4-butyl-2-[2-(4-ethylphenyl)ethyl]-1,3-dithian-2-yl]ethyl]imidazole?
1-[2-[4-butyl-2-[2-(4-ethylphenyl)ethyl]-1,3-dithian-2-yl]ethyl]imidazole has a molecular weight of 402.67 g/mol, XLogP of 6.59, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-butyl-2-[2-(4-ethylphenyl)ethyl]-1,3-dithian-2-yl]ethyl]imidazole is sourced from PubChem (CID 20518379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).