6-chloro-1-methyl-2-[phenyl(phenylsulfanyl)methyl]benzimidazole

C21H17ClN2S — CID 46310351

IUPAC6-chloro-1-methyl-2-[phenyl(phenylsulfanyl)methyl]benzimidazole
SMILESCn1c(C(Sc2ccccc2)c2ccccc2)nc2ccc(Cl)cc21
InChIInChI=1S/C21H17ClN2S/c1-24-19-14-16(22)12-13-18(19)23-21(24)20(15-8-4-2-5-9-15)25-17-10-6-3-7-11-17/h2-14,20H,1H3
InChIKeyPEFUKTRRHXURLS-UHFFFAOYSA-N
MW364.90 g/mol
LogP6.11
Rot. Bonds4

About 6-chloro-1-methyl-2-[phenyl(phenylsulfanyl)methyl]benzimidazole

6-chloro-1-methyl-2-[phenyl(phenylsulfanyl)methyl]benzimidazole (PubChem CID 46310351) has the molecular formula C21H17ClN2S and a molecular weight of 364.90 g/mol. Its IUPAC name is 6-chloro-1-methyl-2-[phenyl(phenylsulfanyl)methyl]benzimidazole.

Molecular Properties

Compound Name6-chloro-1-methyl-2-[phenyl(phenylsulfanyl)methyl]benzimidazole
PubChem CID46310351
Molecular FormulaC21H17ClN2S
Molecular Weight364.90 g/mol
Exact Mass364.08
IUPAC Name6-chloro-1-methyl-2-[phenyl(phenylsulfanyl)methyl]benzimidazole
SMILESCn1c(C(Sc2ccccc2)c2ccccc2)nc2ccc(Cl)cc21
InChIInChI=1S/C21H17ClN2S/c1-24-19-14-16(22)12-13-18(19)23-21(24)20(15-8-4-2-5-9-15)25-17-10-6-3-7-11-17/h2-14,20H,1H3
InChIKeyPEFUKTRRHXURLS-UHFFFAOYSA-N
XLogP6.11
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.90
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methyl-2-[phenyl(phenylsulfanyl)methyl]benzimidazole?
The IUPAC name of 6-chloro-1-methyl-2-[phenyl(phenylsulfanyl)methyl]benzimidazole (CID 46310351) is 6-chloro-1-methyl-2-[phenyl(phenylsulfanyl)methyl]benzimidazole.
What is the SMILES notation for 6-chloro-1-methyl-2-[phenyl(phenylsulfanyl)methyl]benzimidazole?
The canonical SMILES for 6-chloro-1-methyl-2-[phenyl(phenylsulfanyl)methyl]benzimidazole is Cn1c(C(Sc2ccccc2)c2ccccc2)nc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-1-methyl-2-[phenyl(phenylsulfanyl)methyl]benzimidazole?
The InChIKey is PEFUKTRRHXURLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2S/c1-24-19-14-16(22)12-13-18(19)23-21(24)20(15-8-4-2-5-9-15)25-17-10-6-3-7-11-17/h2-14,20H,1H3.
What are the key properties of 6-chloro-1-methyl-2-[phenyl(phenylsulfanyl)methyl]benzimidazole?
6-chloro-1-methyl-2-[phenyl(phenylsulfanyl)methyl]benzimidazole has a molecular weight of 364.90 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-2-[phenyl(phenylsulfanyl)methyl]benzimidazole is sourced from PubChem (CID 46310351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).