1-[3-(2,4-dimethylphenyl)-3-heptylsulfanylpropyl]imidazole

C21H32N2S — CID 21415290

IUPAC1-[3-(2,4-dimethylphenyl)-3-heptylsulfanylpropyl]imidazole
SMILESCCCCCCCSC(CCn1ccnc1)c1ccc(C)cc1C
InChIInChI=1S/C21H32N2S/c1-4-5-6-7-8-15-24-21(11-13-23-14-12-22-17-23)20-10-9-18(2)16-19(20)3/h9-10,12,14,16-17,21H,4-8,11,13,15H2,1-3H3
InChIKeyITWBSFDVVYNIOU-UHFFFAOYSA-N
MW344.57 g/mol
LogP6.33
Rot. Bonds11

About 1-[3-(2,4-dimethylphenyl)-3-heptylsulfanylpropyl]imidazole

1-[3-(2,4-dimethylphenyl)-3-heptylsulfanylpropyl]imidazole (PubChem CID 21415290) has the molecular formula C21H32N2S and a molecular weight of 344.57 g/mol. Its IUPAC name is 1-[3-(2,4-dimethylphenyl)-3-heptylsulfanylpropyl]imidazole.

Molecular Properties

Compound Name1-[3-(2,4-dimethylphenyl)-3-heptylsulfanylpropyl]imidazole
PubChem CID21415290
Molecular FormulaC21H32N2S
Molecular Weight344.57 g/mol
Exact Mass344.23
IUPAC Name1-[3-(2,4-dimethylphenyl)-3-heptylsulfanylpropyl]imidazole
SMILESCCCCCCCSC(CCn1ccnc1)c1ccc(C)cc1C
InChIInChI=1S/C21H32N2S/c1-4-5-6-7-8-15-24-21(11-13-23-14-12-22-17-23)20-10-9-18(2)16-19(20)3/h9-10,12,14,16-17,21H,4-8,11,13,15H2,1-3H3
InChIKeyITWBSFDVVYNIOU-UHFFFAOYSA-N
XLogP6.33
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.57
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
CID 21415180
1-[3-(2,4-dichlorophenyl)-3-pentylsulfanylpropyl]imidazole
CID 21415372
1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
CID 21415170
1-(3-heptylsulfanylheptyl)imidazole
CID 21398038
1-[2-(2,4-difluorophenyl)-2-nonylsulfanylethyl]imidazole
CID 21402241
1-(2-heptylsulfanyl-2-phenylethyl)imidazole
CID 21402516
1-(2,4-dimethylphenyl)-N-(2-imidazol-1-ylethyl)ethanamine
CID 61326541
1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole
CID 21402322
2-(2-imidazol-1-ylethylsulfanyl)-4-methylaniline
CID 79142713
4-methylbenzenesulfonic acid;1-octylimidazole
CID 175477505
bis(1-butylimidazole);heptane;dihydrobromide
CID 175107148
1-nonylimidazole;hydrobromide
CID 175434544

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dimethylphenyl)-3-heptylsulfanylpropyl]imidazole?
The IUPAC name of 1-[3-(2,4-dimethylphenyl)-3-heptylsulfanylpropyl]imidazole (CID 21415290) is 1-[3-(2,4-dimethylphenyl)-3-heptylsulfanylpropyl]imidazole.
What is the SMILES notation for 1-[3-(2,4-dimethylphenyl)-3-heptylsulfanylpropyl]imidazole?
The canonical SMILES for 1-[3-(2,4-dimethylphenyl)-3-heptylsulfanylpropyl]imidazole is CCCCCCCSC(CCn1ccnc1)c1ccc(C)cc1C.
What is the InChIKey of 1-[3-(2,4-dimethylphenyl)-3-heptylsulfanylpropyl]imidazole?
The InChIKey is ITWBSFDVVYNIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2S/c1-4-5-6-7-8-15-24-21(11-13-23-14-12-22-17-23)20-10-9-18(2)16-19(20)3/h9-10,12,14,16-17,21H,4-8,11,13,15H2,1-3H3.
What are the key properties of 1-[3-(2,4-dimethylphenyl)-3-heptylsulfanylpropyl]imidazole?
1-[3-(2,4-dimethylphenyl)-3-heptylsulfanylpropyl]imidazole has a molecular weight of 344.57 g/mol, XLogP of 6.33, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dimethylphenyl)-3-heptylsulfanylpropyl]imidazole is sourced from PubChem (CID 21415290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).