6-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-benzimidazole

C18H20N2OS — CID 56953898

IUPAC6-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3ccc(C(C)C)cc3)[nH]c2c1
InChIInChI=1S/C18H20N2OS/c1-12(2)14-6-4-13(5-7-14)11-22-18-19-16-9-8-15(21-3)10-17(16)20-18/h4-10,12H,11H2,1-3H3,(H,19,20)
InChIKeyOLVGVEZGCNJPGR-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.99
Rot. Bonds5

About 6-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-benzimidazole

6-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-benzimidazole (PubChem CID 56953898) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 6-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-benzimidazole
PubChem CID56953898
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name6-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3ccc(C(C)C)cc3)[nH]c2c1
InChIInChI=1S/C18H20N2OS/c1-12(2)14-6-4-13(5-7-14)11-22-18-19-16-9-8-15(21-3)10-17(16)20-18/h4-10,12H,11H2,1-3H3,(H,19,20)
InChIKeyOLVGVEZGCNJPGR-UHFFFAOYSA-N
XLogP4.99
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 6-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-benzimidazole (CID 56953898) is 6-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 6-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 6-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-benzimidazole is COc1ccc2nc(SCc3ccc(C(C)C)cc3)[nH]c2c1.
What is the InChIKey of 6-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-benzimidazole?
The InChIKey is OLVGVEZGCNJPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-12(2)14-6-4-13(5-7-14)11-22-18-19-16-9-8-15(21-3)10-17(16)20-18/h4-10,12H,11H2,1-3H3,(H,19,20).
What are the key properties of 6-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-benzimidazole?
6-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-benzimidazole has a molecular weight of 312.44 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 56953898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).