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

C21H17ClN4S — CID 163329785

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole;hydrochloride
SMILESCl.c1ccc(-n2c(SCc3nc4ccccc4[nH]3)nc3ccccc32)cc1
InChIInChI=1S/C21H16N4S.ClH/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);1H
InChIKeyODKZWYAAIFHACK-UHFFFAOYSA-N
MW392.92 g/mol
LogP5.62
Rot. Bonds4

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

2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole;hydrochloride (PubChem CID 163329785) has the molecular formula C21H17ClN4S and a molecular weight of 392.92 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole;hydrochloride.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole;hydrochloride
PubChem CID163329785
Molecular FormulaC21H17ClN4S
Molecular Weight392.92 g/mol
Exact Mass392.09
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole;hydrochloride
SMILESCl.c1ccc(-n2c(SCc3nc4ccccc4[nH]3)nc3ccccc32)cc1
InChIInChI=1S/C21H16N4S.ClH/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);1H
InChIKeyODKZWYAAIFHACK-UHFFFAOYSA-N
XLogP5.62
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.92
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole
CID 614420
2-[(1-phenylimidazol-2-yl)sulfanylmethyl]-1H-benzimidazole;dihydrochloride
CID 3027343
2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 135519433
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 1340228
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 1342803
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 3991552
1-(1H-benzimidazol-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 687970
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole
CID 764868
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 3710071
2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 5039277
2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole
CID 13163511
2-(1H-imidazol-2-ylsulfanylmethyl)-1H-benzimidazole
CID 121223242

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole;hydrochloride?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole;hydrochloride (CID 163329785) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole;hydrochloride.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole;hydrochloride?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole;hydrochloride is Cl.c1ccc(-n2c(SCc3nc4ccccc4[nH]3)nc3ccccc32)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole;hydrochloride?
The InChIKey is ODKZWYAAIFHACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4S.ClH/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);1H.
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole;hydrochloride?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole;hydrochloride has a molecular weight of 392.92 g/mol, XLogP of 5.62, 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;hydrochloride is sourced from PubChem (CID 163329785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).