2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole

C21H16N4S — CID 614420

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole
SMILESc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nc3ccccc32)cc1
InChIInChI=1S/C21H16N4S/c1-2-8-15(9-3-1)25-19-13-7-6-12-18(19)24-21(25)26-14-20-22-16-10-4-5-11-17(16)23-20/h1-13H,14H2,(H,22,23)
InChIKeyILKXYHQDIHVUQA-UHFFFAOYSA-N
MW356.45 g/mol
LogP5.19
Rot. Bonds4

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole

2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole (PubChem CID 614420) has the molecular formula C21H16N4S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole
PubChem CID614420
Molecular FormulaC21H16N4S
Molecular Weight356.45 g/mol
Exact Mass356.11
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole
SMILESc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nc3ccccc32)cc1
InChIInChI=1S/C21H16N4S/c1-2-8-15(9-3-1)25-19-13-7-6-12-18(19)24-21(25)26-14-20-22-16-10-4-5-11-17(16)23-20/h1-13H,14H2,(H,22,23)
InChIKeyILKXYHQDIHVUQA-UHFFFAOYSA-N
XLogP5.19
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.45
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole (CID 614420) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole is c1ccc(-n2c(SCc3nc4ccccc4[nH]3)nc3ccccc32)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole?
The InChIKey is ILKXYHQDIHVUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4S/c1-2-8-15(9-3-1)25-19-13-7-6-12-18(19)24-21(25)26-14-20-22-16-10-4-5-11-17(16)23-20/h1-13H,14H2,(H,22,23).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole has a molecular weight of 356.45 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole is sourced from PubChem (CID 614420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).