1-(4,5-diphenyl-1H-imidazol-2-yl)-4-(2-methylimidazol-1-yl)butane-1-thiol

C23H24N4S — CID 57316378

IUPAC1-(4,5-diphenyl-1H-imidazol-2-yl)-4-(2-methylimidazol-1-yl)butane-1-thiol
SMILESCc1nccn1CCCC(S)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C23H24N4S/c1-17-24-14-16-27(17)15-8-13-20(28)23-25-21(18-9-4-2-5-10-18)22(26-23)19-11-6-3-7-12-19/h2-7,9-12,14,16,20,28H,8,13,15H2,1H3,(H,25,26)
InChIKeyYFYUTOHBAABAAL-UHFFFAOYSA-N
MW388.54 g/mol
LogP5.70
Rot. Bonds7

About 1-(4,5-diphenyl-1H-imidazol-2-yl)-4-(2-methylimidazol-1-yl)butane-1-thiol

1-(4,5-diphenyl-1H-imidazol-2-yl)-4-(2-methylimidazol-1-yl)butane-1-thiol (PubChem CID 57316378) has the molecular formula C23H24N4S and a molecular weight of 388.54 g/mol. Its IUPAC name is 1-(4,5-diphenyl-1H-imidazol-2-yl)-4-(2-methylimidazol-1-yl)butane-1-thiol.

Molecular Properties

Compound Name1-(4,5-diphenyl-1H-imidazol-2-yl)-4-(2-methylimidazol-1-yl)butane-1-thiol
PubChem CID57316378
Molecular FormulaC23H24N4S
Molecular Weight388.54 g/mol
Exact Mass388.17
IUPAC Name1-(4,5-diphenyl-1H-imidazol-2-yl)-4-(2-methylimidazol-1-yl)butane-1-thiol
SMILESCc1nccn1CCCC(S)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C23H24N4S/c1-17-24-14-16-27(17)15-8-13-20(28)23-25-21(18-9-4-2-5-10-18)22(26-23)19-11-6-3-7-12-19/h2-7,9-12,14,16,20,28H,8,13,15H2,1H3,(H,25,26)
InChIKeyYFYUTOHBAABAAL-UHFFFAOYSA-N
XLogP5.70
TPSA46.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-diphenyl-1H-imidazol-2-yl)-4-(2-methylimidazol-1-yl)butane-1-thiol?
The IUPAC name of 1-(4,5-diphenyl-1H-imidazol-2-yl)-4-(2-methylimidazol-1-yl)butane-1-thiol (CID 57316378) is 1-(4,5-diphenyl-1H-imidazol-2-yl)-4-(2-methylimidazol-1-yl)butane-1-thiol.
What is the SMILES notation for 1-(4,5-diphenyl-1H-imidazol-2-yl)-4-(2-methylimidazol-1-yl)butane-1-thiol?
The canonical SMILES for 1-(4,5-diphenyl-1H-imidazol-2-yl)-4-(2-methylimidazol-1-yl)butane-1-thiol is Cc1nccn1CCCC(S)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.
What is the InChIKey of 1-(4,5-diphenyl-1H-imidazol-2-yl)-4-(2-methylimidazol-1-yl)butane-1-thiol?
The InChIKey is YFYUTOHBAABAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4S/c1-17-24-14-16-27(17)15-8-13-20(28)23-25-21(18-9-4-2-5-10-18)22(26-23)19-11-6-3-7-12-19/h2-7,9-12,14,16,20,28H,8,13,15H2,1H3,(H,25,26).
What are the key properties of 1-(4,5-diphenyl-1H-imidazol-2-yl)-4-(2-methylimidazol-1-yl)butane-1-thiol?
1-(4,5-diphenyl-1H-imidazol-2-yl)-4-(2-methylimidazol-1-yl)butane-1-thiol has a molecular weight of 388.54 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-diphenyl-1H-imidazol-2-yl)-4-(2-methylimidazol-1-yl)butane-1-thiol is sourced from PubChem (CID 57316378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).