5-fluoro-3-[2-(6-fluoro-2,3-dihydrobenzimidazol-1-yl)-5-phenylphenyl]-1H-benzimidazole-2-thione

C26H18F2N4S — CID 141275425

IUPAC5-fluoro-3-[2-(6-fluoro-2,3-dihydrobenzimidazol-1-yl)-5-phenylphenyl]-1H-benzimidazole-2-thione
SMILESFc1ccc2c(c1)N(c1ccc(-c3ccccc3)cc1-n1c(=S)[nH]c3ccc(F)cc31)CN2
InChIInChI=1S/C26H18F2N4S/c27-18-7-9-20-23(13-18)31(15-29-20)22-11-6-17(16-4-2-1-3-5-16)12-25(22)32-24-14-19(28)8-10-21(24)30-26(32)33/h1-14,29H,15H2,(H,30,33)
InChIKeyIKRFKMGZMKSKTM-UHFFFAOYSA-N
MW456.52 g/mol
LogP7.15
Rot. Bonds3

About 5-fluoro-3-[2-(6-fluoro-2,3-dihydrobenzimidazol-1-yl)-5-phenylphenyl]-1H-benzimidazole-2-thione

5-fluoro-3-[2-(6-fluoro-2,3-dihydrobenzimidazol-1-yl)-5-phenylphenyl]-1H-benzimidazole-2-thione (PubChem CID 141275425) has the molecular formula C26H18F2N4S and a molecular weight of 456.52 g/mol. Its IUPAC name is 5-fluoro-3-[2-(6-fluoro-2,3-dihydrobenzimidazol-1-yl)-5-phenylphenyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-3-[2-(6-fluoro-2,3-dihydrobenzimidazol-1-yl)-5-phenylphenyl]-1H-benzimidazole-2-thione
PubChem CID141275425
Molecular FormulaC26H18F2N4S
Molecular Weight456.52 g/mol
Exact Mass456.12
IUPAC Name5-fluoro-3-[2-(6-fluoro-2,3-dihydrobenzimidazol-1-yl)-5-phenylphenyl]-1H-benzimidazole-2-thione
SMILESFc1ccc2c(c1)N(c1ccc(-c3ccccc3)cc1-n1c(=S)[nH]c3ccc(F)cc31)CN2
InChIInChI=1S/C26H18F2N4S/c27-18-7-9-20-23(13-18)31(15-29-20)22-11-6-17(16-4-2-1-3-5-16)12-25(22)32-24-14-19(28)8-10-21(24)30-26(32)33/h1-14,29H,15H2,(H,30,33)
InChIKeyIKRFKMGZMKSKTM-UHFFFAOYSA-N
XLogP7.15
TPSA35.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[2-(6-fluoro-2,3-dihydrobenzimidazol-1-yl)-5-phenylphenyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-fluoro-3-[2-(6-fluoro-2,3-dihydrobenzimidazol-1-yl)-5-phenylphenyl]-1H-benzimidazole-2-thione (CID 141275425) is 5-fluoro-3-[2-(6-fluoro-2,3-dihydrobenzimidazol-1-yl)-5-phenylphenyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-3-[2-(6-fluoro-2,3-dihydrobenzimidazol-1-yl)-5-phenylphenyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-fluoro-3-[2-(6-fluoro-2,3-dihydrobenzimidazol-1-yl)-5-phenylphenyl]-1H-benzimidazole-2-thione is Fc1ccc2c(c1)N(c1ccc(-c3ccccc3)cc1-n1c(=S)[nH]c3ccc(F)cc31)CN2.
What is the InChIKey of 5-fluoro-3-[2-(6-fluoro-2,3-dihydrobenzimidazol-1-yl)-5-phenylphenyl]-1H-benzimidazole-2-thione?
The InChIKey is IKRFKMGZMKSKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N4S/c27-18-7-9-20-23(13-18)31(15-29-20)22-11-6-17(16-4-2-1-3-5-16)12-25(22)32-24-14-19(28)8-10-21(24)30-26(32)33/h1-14,29H,15H2,(H,30,33).
What are the key properties of 5-fluoro-3-[2-(6-fluoro-2,3-dihydrobenzimidazol-1-yl)-5-phenylphenyl]-1H-benzimidazole-2-thione?
5-fluoro-3-[2-(6-fluoro-2,3-dihydrobenzimidazol-1-yl)-5-phenylphenyl]-1H-benzimidazole-2-thione has a molecular weight of 456.52 g/mol, XLogP of 7.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[2-(6-fluoro-2,3-dihydrobenzimidazol-1-yl)-5-phenylphenyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 141275425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).