5,7-difluoro-3-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione

C14H9F3N2S — CID 115508093

IUPAC5,7-difluoro-3-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione
SMILESFc1cccc(Cn2c(=S)[nH]c3c(F)cc(F)cc32)c1
InChIInChI=1S/C14H9F3N2S/c15-9-3-1-2-8(4-9)7-19-12-6-10(16)5-11(17)13(12)18-14(19)20/h1-6H,7H2,(H,18,20)
InChIKeyRWQPSPAEKLDOIS-UHFFFAOYSA-N
MW294.30 g/mol
LogP4.16
Rot. Bonds2

About 5,7-difluoro-3-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione

5,7-difluoro-3-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 115508093) has the molecular formula C14H9F3N2S and a molecular weight of 294.30 g/mol. Its IUPAC name is 5,7-difluoro-3-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,7-difluoro-3-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione
PubChem CID115508093
Molecular FormulaC14H9F3N2S
Molecular Weight294.30 g/mol
Exact Mass294.04
IUPAC Name5,7-difluoro-3-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione
SMILESFc1cccc(Cn2c(=S)[nH]c3c(F)cc(F)cc32)c1
InChIInChI=1S/C14H9F3N2S/c15-9-3-1-2-8(4-9)7-19-12-6-10(16)5-11(17)13(12)18-14(19)20/h1-6H,7H2,(H,18,20)
InChIKeyRWQPSPAEKLDOIS-UHFFFAOYSA-N
XLogP4.16
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,7-difluoro-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 106419518
5,7-difluoro-3-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione
CID 115508329
5,7-difluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 113325591
5,7-difluoro-3-[(5-methylfuran-2-yl)methyl]-1H-benzimidazole-2-thione
CID 115508350
3-[(2,5-difluorophenyl)methyl]-7-fluoro-1H-benzimidazole-2-thione
CID 63795000
3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508474
5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 114101026
3-[(3-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 61410601
3-(2,6-dichlorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508442
7-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 62990878
3-(3-ethoxypropyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 113325556
2-(chloromethyl)-4,6-difluoro-1-[(3-fluorophenyl)methyl]benzimidazole
CID 115509080

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5,7-difluoro-3-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione (CID 115508093) is 5,7-difluoro-3-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,7-difluoro-3-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5,7-difluoro-3-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione is Fc1cccc(Cn2c(=S)[nH]c3c(F)cc(F)cc32)c1.
What is the InChIKey of 5,7-difluoro-3-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is RWQPSPAEKLDOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2S/c15-9-3-1-2-8(4-9)7-19-12-6-10(16)5-11(17)13(12)18-14(19)20/h1-6H,7H2,(H,18,20).
What are the key properties of 5,7-difluoro-3-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione?
5,7-difluoro-3-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 294.30 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 115508093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).