5-fluoro-6-iodo-3-(4-methoxy-3-methylphenyl)-1H-benzimidazole-2-thione

C15H12FIN2OS — CID 66099769

IUPAC5-fluoro-6-iodo-3-(4-methoxy-3-methylphenyl)-1H-benzimidazole-2-thione
SMILESCOc1ccc(-n2c(=S)[nH]c3cc(I)c(F)cc32)cc1C
InChIInChI=1S/C15H12FIN2OS/c1-8-5-9(3-4-14(8)20-2)19-13-6-10(16)11(17)7-12(13)18-15(19)21/h3-7H,1-2H3,(H,18,21)
InChIKeyNQQAHMSNYGTDIG-UHFFFAOYSA-N
MW414.24 g/mol
LogP4.75
Rot. Bonds2

About 5-fluoro-6-iodo-3-(4-methoxy-3-methylphenyl)-1H-benzimidazole-2-thione

5-fluoro-6-iodo-3-(4-methoxy-3-methylphenyl)-1H-benzimidazole-2-thione (PubChem CID 66099769) has the molecular formula C15H12FIN2OS and a molecular weight of 414.24 g/mol. Its IUPAC name is 5-fluoro-6-iodo-3-(4-methoxy-3-methylphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-6-iodo-3-(4-methoxy-3-methylphenyl)-1H-benzimidazole-2-thione
PubChem CID66099769
Molecular FormulaC15H12FIN2OS
Molecular Weight414.24 g/mol
Exact Mass413.97
IUPAC Name5-fluoro-6-iodo-3-(4-methoxy-3-methylphenyl)-1H-benzimidazole-2-thione
SMILESCOc1ccc(-n2c(=S)[nH]c3cc(I)c(F)cc32)cc1C
InChIInChI=1S/C15H12FIN2OS/c1-8-5-9(3-4-14(8)20-2)19-13-6-10(16)11(17)7-12(13)18-15(19)21/h3-7H,1-2H3,(H,18,21)
InChIKeyNQQAHMSNYGTDIG-UHFFFAOYSA-N
XLogP4.75
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-iodo-3-(4-methoxy-3-methylphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-fluoro-6-iodo-3-(4-methoxy-3-methylphenyl)-1H-benzimidazole-2-thione (CID 66099769) is 5-fluoro-6-iodo-3-(4-methoxy-3-methylphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-6-iodo-3-(4-methoxy-3-methylphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-fluoro-6-iodo-3-(4-methoxy-3-methylphenyl)-1H-benzimidazole-2-thione is COc1ccc(-n2c(=S)[nH]c3cc(I)c(F)cc32)cc1C.
What is the InChIKey of 5-fluoro-6-iodo-3-(4-methoxy-3-methylphenyl)-1H-benzimidazole-2-thione?
The InChIKey is NQQAHMSNYGTDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FIN2OS/c1-8-5-9(3-4-14(8)20-2)19-13-6-10(16)11(17)7-12(13)18-15(19)21/h3-7H,1-2H3,(H,18,21).
What are the key properties of 5-fluoro-6-iodo-3-(4-methoxy-3-methylphenyl)-1H-benzimidazole-2-thione?
5-fluoro-6-iodo-3-(4-methoxy-3-methylphenyl)-1H-benzimidazole-2-thione has a molecular weight of 414.24 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-iodo-3-(4-methoxy-3-methylphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66099769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).