1-methyl-2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]benzimidazole

C17H16N4S — CID 589534

IUPAC1-methyl-2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]benzimidazole
SMILESCn1c(CSc2nc3ccccc3n2C)nc2ccccc21
InChIInChI=1S/C17H16N4S/c1-20-14-9-5-3-7-12(14)18-16(20)11-22-17-19-13-8-4-6-10-15(13)21(17)2/h3-10H,11H2,1-2H3
InChIKeyYWTRGAAMRFWJOR-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.75
Rot. Bonds3

About 1-methyl-2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]benzimidazole

1-methyl-2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]benzimidazole (PubChem CID 589534) has the molecular formula C17H16N4S and a molecular weight of 308.41 g/mol. Its IUPAC name is 1-methyl-2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]benzimidazole.

Molecular Properties

Compound Name1-methyl-2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]benzimidazole
PubChem CID589534
Molecular FormulaC17H16N4S
Molecular Weight308.41 g/mol
Exact Mass308.11
IUPAC Name1-methyl-2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]benzimidazole
SMILESCn1c(CSc2nc3ccccc3n2C)nc2ccccc21
InChIInChI=1S/C17H16N4S/c1-20-14-9-5-3-7-12(14)18-16(20)11-22-17-19-13-8-4-6-10-15(13)21(17)2/h3-10H,11H2,1-2H3
InChIKeyYWTRGAAMRFWJOR-UHFFFAOYSA-N
XLogP3.75
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]benzimidazole?
The IUPAC name of 1-methyl-2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]benzimidazole (CID 589534) is 1-methyl-2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]benzimidazole.
What is the SMILES notation for 1-methyl-2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]benzimidazole?
The canonical SMILES for 1-methyl-2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]benzimidazole is Cn1c(CSc2nc3ccccc3n2C)nc2ccccc21.
What is the InChIKey of 1-methyl-2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]benzimidazole?
The InChIKey is YWTRGAAMRFWJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4S/c1-20-14-9-5-3-7-12(14)18-16(20)11-22-17-19-13-8-4-6-10-15(13)21(17)2/h3-10H,11H2,1-2H3.
What are the key properties of 1-methyl-2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]benzimidazole?
1-methyl-2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]benzimidazole has a molecular weight of 308.41 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]benzimidazole is sourced from PubChem (CID 589534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).