1-[4-(4-tert-butylcyclohexyl)-4-butylsulfanylbutyl]imidazole

C21H38N2S — CID 21397926

IUPAC1-[4-(4-tert-butylcyclohexyl)-4-butylsulfanylbutyl]imidazole
SMILESCCCCSC(CCCn1ccnc1)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C21H38N2S/c1-5-6-16-24-20(8-7-14-23-15-13-22-17-23)18-9-11-19(12-10-18)21(2,3)4/h13,15,17-20H,5-12,14,16H2,1-4H3
InChIKeyACIAHJFIMWLYQB-UHFFFAOYSA-N
MW350.62 g/mol
LogP6.42
Rot. Bonds9

About 1-[4-(4-tert-butylcyclohexyl)-4-butylsulfanylbutyl]imidazole

1-[4-(4-tert-butylcyclohexyl)-4-butylsulfanylbutyl]imidazole (PubChem CID 21397926) has the molecular formula C21H38N2S and a molecular weight of 350.62 g/mol. Its IUPAC name is 1-[4-(4-tert-butylcyclohexyl)-4-butylsulfanylbutyl]imidazole.

Molecular Properties

Compound Name1-[4-(4-tert-butylcyclohexyl)-4-butylsulfanylbutyl]imidazole
PubChem CID21397926
Molecular FormulaC21H38N2S
Molecular Weight350.62 g/mol
Exact Mass350.28
IUPAC Name1-[4-(4-tert-butylcyclohexyl)-4-butylsulfanylbutyl]imidazole
SMILESCCCCSC(CCCn1ccnc1)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C21H38N2S/c1-5-6-16-24-20(8-7-14-23-15-13-22-17-23)18-9-11-19(12-10-18)21(2,3)4/h13,15,17-20H,5-12,14,16H2,1-4H3
InChIKeyACIAHJFIMWLYQB-UHFFFAOYSA-N
XLogP6.42
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 56.42
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

sodium;1-butylimidazole;bromide
CID 175480877
1-[3-(4-tert-butylcyclohexyl)-3-[(4-chlorophenyl)methoxy]propyl]imidazole
CID 54387110
1-(3-heptylsulfanylheptyl)imidazole
CID 21398038
bis(1-butylimidazole);heptane;dihydrobromide
CID 175107148
1-nonylimidazole;hydrobromide
CID 175434544
4-tert-butyl-N-(2-imidazol-1-ylethyl)cycloheptan-1-amine
CID 65089447
(5R)-1-imidazol-1-ylnonan-5-ol
CID 118889923
(5S)-1-imidazol-1-yldecan-5-ol
CID 118890121
N-(1-cyclopropylethyl)-3-imidazol-1-ylpropan-1-amine
CID 43126800
N-[(1R)-1-cyclopropylethyl]-3-imidazol-1-ylpropan-1-amine
CID 28993992
6-imidazol-1-ylhexan-3-ol
CID 106802503
(5R)-10-imidazol-1-yldecan-5-ol
CID 118889895

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylcyclohexyl)-4-butylsulfanylbutyl]imidazole?
The IUPAC name of 1-[4-(4-tert-butylcyclohexyl)-4-butylsulfanylbutyl]imidazole (CID 21397926) is 1-[4-(4-tert-butylcyclohexyl)-4-butylsulfanylbutyl]imidazole.
What is the SMILES notation for 1-[4-(4-tert-butylcyclohexyl)-4-butylsulfanylbutyl]imidazole?
The canonical SMILES for 1-[4-(4-tert-butylcyclohexyl)-4-butylsulfanylbutyl]imidazole is CCCCSC(CCCn1ccnc1)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-[4-(4-tert-butylcyclohexyl)-4-butylsulfanylbutyl]imidazole?
The InChIKey is ACIAHJFIMWLYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2S/c1-5-6-16-24-20(8-7-14-23-15-13-22-17-23)18-9-11-19(12-10-18)21(2,3)4/h13,15,17-20H,5-12,14,16H2,1-4H3.
What are the key properties of 1-[4-(4-tert-butylcyclohexyl)-4-butylsulfanylbutyl]imidazole?
1-[4-(4-tert-butylcyclohexyl)-4-butylsulfanylbutyl]imidazole has a molecular weight of 350.62 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylcyclohexyl)-4-butylsulfanylbutyl]imidazole is sourced from PubChem (CID 21397926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).