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

C13H10F2N2OS — CID 115508350

IUPAC5,7-difluoro-3-[(5-methylfuran-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1ccc(Cn2c(=S)[nH]c3c(F)cc(F)cc32)o1
InChIInChI=1S/C13H10F2N2OS/c1-7-2-3-9(18-7)6-17-11-5-8(14)4-10(15)12(11)16-13(17)19/h2-5H,6H2,1H3,(H,16,19)
InChIKeyMIXCHKDGMRLBMP-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.93
Rot. Bonds2

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

5,7-difluoro-3-[(5-methylfuran-2-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 115508350) has the molecular formula C13H10F2N2OS and a molecular weight of 280.30 g/mol. Its IUPAC name is 5,7-difluoro-3-[(5-methylfuran-2-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,7-difluoro-3-[(5-methylfuran-2-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID115508350
Molecular FormulaC13H10F2N2OS
Molecular Weight280.30 g/mol
Exact Mass280.05
IUPAC Name5,7-difluoro-3-[(5-methylfuran-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1ccc(Cn2c(=S)[nH]c3c(F)cc(F)cc32)o1
InChIInChI=1S/C13H10F2N2OS/c1-7-2-3-9(18-7)6-17-11-5-8(14)4-10(15)12(11)16-13(17)19/h2-5H,6H2,1H3,(H,16,19)
InChIKeyMIXCHKDGMRLBMP-UHFFFAOYSA-N
XLogP3.93
TPSA33.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.93
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-(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-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 115508093
5,7-difluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 113325591
3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508474
6-methyl-3-[(5-methylfuran-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79301518
3-(3-ethoxypropyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 113325556
methyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
CID 115508213
5,7-difluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 115508287
5,7-difluoro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione
CID 115508228
3-(3-cyclopentylpropyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 106005890
5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431371

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-[(5-methylfuran-2-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5,7-difluoro-3-[(5-methylfuran-2-yl)methyl]-1H-benzimidazole-2-thione (CID 115508350) is 5,7-difluoro-3-[(5-methylfuran-2-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,7-difluoro-3-[(5-methylfuran-2-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5,7-difluoro-3-[(5-methylfuran-2-yl)methyl]-1H-benzimidazole-2-thione is Cc1ccc(Cn2c(=S)[nH]c3c(F)cc(F)cc32)o1.
What is the InChIKey of 5,7-difluoro-3-[(5-methylfuran-2-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is MIXCHKDGMRLBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2OS/c1-7-2-3-9(18-7)6-17-11-5-8(14)4-10(15)12(11)16-13(17)19/h2-5H,6H2,1H3,(H,16,19).
What are the key properties of 5,7-difluoro-3-[(5-methylfuran-2-yl)methyl]-1H-benzimidazole-2-thione?
5,7-difluoro-3-[(5-methylfuran-2-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 280.30 g/mol, XLogP of 3.93, 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-methylfuran-2-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 115508350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).