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

C13H10F2N2S2 — CID 115508329

IUPAC5,7-difluoro-3-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1ccc(Cn2c(=S)[nH]c3c(F)cc(F)cc32)s1
InChIInChI=1S/C13H10F2N2S2/c1-7-2-3-9(19-7)6-17-11-5-8(14)4-10(15)12(11)16-13(17)18/h2-5H,6H2,1H3,(H,16,18)
InChIKeyOLWSPDVGVKYCMN-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.40
Rot. Bonds2

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

5,7-difluoro-3-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 115508329) has the molecular formula C13H10F2N2S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 5,7-difluoro-3-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,7-difluoro-3-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID115508329
Molecular FormulaC13H10F2N2S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name5,7-difluoro-3-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1ccc(Cn2c(=S)[nH]c3c(F)cc(F)cc32)s1
InChIInChI=1S/C13H10F2N2S2/c1-7-2-3-9(19-7)6-17-11-5-8(14)4-10(15)12(11)16-13(17)18/h2-5H,6H2,1H3,(H,16,18)
InChIKeyOLWSPDVGVKYCMN-UHFFFAOYSA-N
XLogP4.40
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,7-difluoro-3-[(5-methylfuran-2-yl)methyl]-1H-benzimidazole-2-thione
CID 115508350
5,7-difluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 113325591
5,7-difluoro-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 106419518
5,7-difluoro-3-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 115508093
3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508474
2-(chloromethyl)-4,6-difluoro-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 115509425
5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 114101026
3-(3-ethoxypropyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 113325556
5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737748
methyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
CID 115508213
6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66076922
3-(4-bromo-3-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508119

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5,7-difluoro-3-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione (CID 115508329) is 5,7-difluoro-3-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,7-difluoro-3-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5,7-difluoro-3-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione is Cc1ccc(Cn2c(=S)[nH]c3c(F)cc(F)cc32)s1.
What is the InChIKey of 5,7-difluoro-3-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is OLWSPDVGVKYCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2S2/c1-7-2-3-9(19-7)6-17-11-5-8(14)4-10(15)12(11)16-13(17)18/h2-5H,6H2,1H3,(H,16,18).
What are the key properties of 5,7-difluoro-3-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione?
5,7-difluoro-3-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 296.37 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 115508329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).