1-[2-[2-[(4-bromophenyl)methyl]-4-methyl-1,3-dithiolan-2-yl]ethyl]imidazole

C16H19BrN2S2 — CID 20518486

IUPAC1-[2-[2-[(4-bromophenyl)methyl]-4-methyl-1,3-dithiolan-2-yl]ethyl]imidazole
SMILESCC1CSC(CCn2ccnc2)(Cc2ccc(Br)cc2)S1
InChIInChI=1S/C16H19BrN2S2/c1-13-11-20-16(21-13,6-8-19-9-7-18-12-19)10-14-2-4-15(17)5-3-14/h2-5,7,9,12-13H,6,8,10-11H2,1H3
InChIKeyAWUQKRWVCZAHMB-UHFFFAOYSA-N
MW383.38 g/mol
LogP4.84
Rot. Bonds5

About 1-[2-[2-[(4-bromophenyl)methyl]-4-methyl-1,3-dithiolan-2-yl]ethyl]imidazole

1-[2-[2-[(4-bromophenyl)methyl]-4-methyl-1,3-dithiolan-2-yl]ethyl]imidazole (PubChem CID 20518486) has the molecular formula C16H19BrN2S2 and a molecular weight of 383.38 g/mol. Its IUPAC name is 1-[2-[2-[(4-bromophenyl)methyl]-4-methyl-1,3-dithiolan-2-yl]ethyl]imidazole.

Molecular Properties

Compound Name1-[2-[2-[(4-bromophenyl)methyl]-4-methyl-1,3-dithiolan-2-yl]ethyl]imidazole
PubChem CID20518486
Molecular FormulaC16H19BrN2S2
Molecular Weight383.38 g/mol
Exact Mass382.02
IUPAC Name1-[2-[2-[(4-bromophenyl)methyl]-4-methyl-1,3-dithiolan-2-yl]ethyl]imidazole
SMILESCC1CSC(CCn2ccnc2)(Cc2ccc(Br)cc2)S1
InChIInChI=1S/C16H19BrN2S2/c1-13-11-20-16(21-13,6-8-19-9-7-18-12-19)10-14-2-4-15(17)5-3-14/h2-5,7,9,12-13H,6,8,10-11H2,1H3
InChIKeyAWUQKRWVCZAHMB-UHFFFAOYSA-N
XLogP4.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,3-dithian-2-yl]ethyl]imidazole
CID 20518821
1-[2-[2-[(4-chlorophenyl)methyl]-1,3-dithiolan-2-yl]ethyl]imidazole
CID 20518875
1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518961
1-[2-[2-[(4-bromophenyl)methyl]-5,5-diethyl-1,3-dioxan-2-yl]ethyl]imidazole
CID 20547488
1-[[2-[2-(3,5-dimethylphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518529
1-[2-[2-[(2,4-dimethylphenyl)methyl]-5-methyl-1,3-dithian-2-yl]ethyl]imidazole
CID 20518725
1-[2-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-dithian-2-yl]ethyl]imidazole
CID 20518671
1-[2-[4-methyl-2-(2,4,6-trichlorophenyl)-1,3-dithiolan-2-yl]ethyl]imidazole
CID 20518732
1-[6-(4-bromophenyl)hexyl]imidazole
CID 141475213
1-[2-(2-propyl-1,3-dithiolan-2-yl)ethyl]imidazole
CID 13365927
1-[(4-bromophenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine
CID 90533467
1-[[5-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole
CID 20518796

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(4-bromophenyl)methyl]-4-methyl-1,3-dithiolan-2-yl]ethyl]imidazole?
The IUPAC name of 1-[2-[2-[(4-bromophenyl)methyl]-4-methyl-1,3-dithiolan-2-yl]ethyl]imidazole (CID 20518486) is 1-[2-[2-[(4-bromophenyl)methyl]-4-methyl-1,3-dithiolan-2-yl]ethyl]imidazole.
What is the SMILES notation for 1-[2-[2-[(4-bromophenyl)methyl]-4-methyl-1,3-dithiolan-2-yl]ethyl]imidazole?
The canonical SMILES for 1-[2-[2-[(4-bromophenyl)methyl]-4-methyl-1,3-dithiolan-2-yl]ethyl]imidazole is CC1CSC(CCn2ccnc2)(Cc2ccc(Br)cc2)S1.
What is the InChIKey of 1-[2-[2-[(4-bromophenyl)methyl]-4-methyl-1,3-dithiolan-2-yl]ethyl]imidazole?
The InChIKey is AWUQKRWVCZAHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S2/c1-13-11-20-16(21-13,6-8-19-9-7-18-12-19)10-14-2-4-15(17)5-3-14/h2-5,7,9,12-13H,6,8,10-11H2,1H3.
What are the key properties of 1-[2-[2-[(4-bromophenyl)methyl]-4-methyl-1,3-dithiolan-2-yl]ethyl]imidazole?
1-[2-[2-[(4-bromophenyl)methyl]-4-methyl-1,3-dithiolan-2-yl]ethyl]imidazole has a molecular weight of 383.38 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(4-bromophenyl)methyl]-4-methyl-1,3-dithiolan-2-yl]ethyl]imidazole is sourced from PubChem (CID 20518486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).