5,6-difluoro-2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole

C12H10F2N4S — CID 47364837

IUPAC5,6-difluoro-2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole
SMILESCn1ccnc1CSc1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C12H10F2N4S/c1-18-3-2-15-11(18)6-19-12-16-9-4-7(13)8(14)5-10(9)17-12/h2-5H,6H2,1H3,(H,16,17)
InChIKeyRHHOYZGLMLGUFR-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.87
Rot. Bonds3

About 5,6-difluoro-2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole

5,6-difluoro-2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole (PubChem CID 47364837) has the molecular formula C12H10F2N4S and a molecular weight of 280.30 g/mol. Its IUPAC name is 5,6-difluoro-2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name5,6-difluoro-2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole
PubChem CID47364837
Molecular FormulaC12H10F2N4S
Molecular Weight280.30 g/mol
Exact Mass280.06
IUPAC Name5,6-difluoro-2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole
SMILESCn1ccnc1CSc1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C12H10F2N4S/c1-18-3-2-15-11(18)6-19-12-16-9-4-7(13)8(14)5-10(9)17-12/h2-5H,6H2,1H3,(H,16,17)
InChIKeyRHHOYZGLMLGUFR-UHFFFAOYSA-N
XLogP2.87
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 5,6-difluoro-2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole (CID 47364837) is 5,6-difluoro-2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 5,6-difluoro-2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 5,6-difluoro-2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole is Cn1ccnc1CSc1nc2cc(F)c(F)cc2[nH]1.
What is the InChIKey of 5,6-difluoro-2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole?
The InChIKey is RHHOYZGLMLGUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4S/c1-18-3-2-15-11(18)6-19-12-16-9-4-7(13)8(14)5-10(9)17-12/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 5,6-difluoro-2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole?
5,6-difluoro-2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole has a molecular weight of 280.30 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 47364837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).