3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione

C15H12ClFN2OS — CID 63599267

IUPAC3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClFN2OS/c1-20-14-7-13-12(6-11(14)17)18-15(21)19(13)8-9-2-4-10(16)5-3-9/h2-7H,8H2,1H3,(H,18,21)
InChIKeyXCMZPEHXYMICBA-UHFFFAOYSA-N
MW322.79 g/mol
LogP4.55
Rot. Bonds3

About 3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione

3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione (PubChem CID 63599267) has the molecular formula C15H12ClFN2OS and a molecular weight of 322.79 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
PubChem CID63599267
Molecular FormulaC15H12ClFN2OS
Molecular Weight322.79 g/mol
Exact Mass322.03
IUPAC Name3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClFN2OS/c1-20-14-7-13-12(6-11(14)17)18-15(21)19(13)8-9-2-4-10(16)5-3-9/h2-7H,8H2,1H3,(H,18,21)
InChIKeyXCMZPEHXYMICBA-UHFFFAOYSA-N
XLogP4.55
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione (CID 63599267) is 3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione is COc1cc2c(cc1F)[nH]c(=S)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The InChIKey is XCMZPEHXYMICBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2OS/c1-20-14-7-13-12(6-11(14)17)18-15(21)19(13)8-9-2-4-10(16)5-3-9/h2-7H,8H2,1H3,(H,18,21).
What are the key properties of 3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione has a molecular weight of 322.79 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 63599267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).