2-[4-(1H-imidazol-2-yl)butylsulfanyl]-4,5-diphenyl-1H-imidazole

C22H22N4S — CID 67901340

IUPAC2-[4-(1H-imidazol-2-yl)butylsulfanyl]-4,5-diphenyl-1H-imidazole
SMILESc1ccc(-c2nc(SCCCCc3ncc[nH]3)[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C22H22N4S/c1-3-9-17(10-4-1)20-21(18-11-5-2-6-12-18)26-22(25-20)27-16-8-7-13-19-23-14-15-24-19/h1-6,9-12,14-15H,7-8,13,16H2,(H,23,24)(H,25,26)
InChIKeyYGLHBRPJYDIVDJ-UHFFFAOYSA-N
MW374.51 g/mol
LogP5.58
Rot. Bonds8

About 2-[4-(1H-imidazol-2-yl)butylsulfanyl]-4,5-diphenyl-1H-imidazole

2-[4-(1H-imidazol-2-yl)butylsulfanyl]-4,5-diphenyl-1H-imidazole (PubChem CID 67901340) has the molecular formula C22H22N4S and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-[4-(1H-imidazol-2-yl)butylsulfanyl]-4,5-diphenyl-1H-imidazole.

Molecular Properties

Compound Name2-[4-(1H-imidazol-2-yl)butylsulfanyl]-4,5-diphenyl-1H-imidazole
PubChem CID67901340
Molecular FormulaC22H22N4S
Molecular Weight374.51 g/mol
Exact Mass374.16
IUPAC Name2-[4-(1H-imidazol-2-yl)butylsulfanyl]-4,5-diphenyl-1H-imidazole
SMILESc1ccc(-c2nc(SCCCCc3ncc[nH]3)[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C22H22N4S/c1-3-9-17(10-4-1)20-21(18-11-5-2-6-12-18)26-22(25-20)27-16-8-7-13-19-23-14-15-24-19/h1-6,9-12,14-15H,7-8,13,16H2,(H,23,24)(H,25,26)
InChIKeyYGLHBRPJYDIVDJ-UHFFFAOYSA-N
XLogP5.58
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-imidazol-2-yl)butylsulfanyl]-4,5-diphenyl-1H-imidazole?
The IUPAC name of 2-[4-(1H-imidazol-2-yl)butylsulfanyl]-4,5-diphenyl-1H-imidazole (CID 67901340) is 2-[4-(1H-imidazol-2-yl)butylsulfanyl]-4,5-diphenyl-1H-imidazole.
What is the SMILES notation for 2-[4-(1H-imidazol-2-yl)butylsulfanyl]-4,5-diphenyl-1H-imidazole?
The canonical SMILES for 2-[4-(1H-imidazol-2-yl)butylsulfanyl]-4,5-diphenyl-1H-imidazole is c1ccc(-c2nc(SCCCCc3ncc[nH]3)[nH]c2-c2ccccc2)cc1.
What is the InChIKey of 2-[4-(1H-imidazol-2-yl)butylsulfanyl]-4,5-diphenyl-1H-imidazole?
The InChIKey is YGLHBRPJYDIVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4S/c1-3-9-17(10-4-1)20-21(18-11-5-2-6-12-18)26-22(25-20)27-16-8-7-13-19-23-14-15-24-19/h1-6,9-12,14-15H,7-8,13,16H2,(H,23,24)(H,25,26).
What are the key properties of 2-[4-(1H-imidazol-2-yl)butylsulfanyl]-4,5-diphenyl-1H-imidazole?
2-[4-(1H-imidazol-2-yl)butylsulfanyl]-4,5-diphenyl-1H-imidazole has a molecular weight of 374.51 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-imidazol-2-yl)butylsulfanyl]-4,5-diphenyl-1H-imidazole is sourced from PubChem (CID 67901340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).