5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione

C12H12F2N2S2 — CID 106431371

IUPAC5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
SMILESC=CCSCCn1c(=S)[nH]c2c(F)cc(F)cc21
InChIInChI=1S/C12H12F2N2S2/c1-2-4-18-5-3-16-10-7-8(13)6-9(14)11(10)15-12(16)17/h2,6-7H,1,3-5H2,(H,15,17)
InChIKeySGGBTNFANKEWNK-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.90
Rot. Bonds5

About 5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione

5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione (PubChem CID 106431371) has the molecular formula C12H12F2N2S2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
PubChem CID106431371
Molecular FormulaC12H12F2N2S2
Molecular Weight286.37 g/mol
Exact Mass286.04
IUPAC Name5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
SMILESC=CCSCCn1c(=S)[nH]c2c(F)cc(F)cc21
InChIInChI=1S/C12H12F2N2S2/c1-2-4-18-5-3-16-10-7-8(13)6-9(14)11(10)15-12(16)17/h2,6-7H,1,3-5H2,(H,15,17)
InChIKeySGGBTNFANKEWNK-UHFFFAOYSA-N
XLogP3.90
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431374
6-bromo-5-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 114188050
6-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431342
5-chloro-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431360
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
7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431358
methyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
CID 115508213
3-(3-cyclopentylpropyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 106005890
5,7-difluoro-3-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 115508093
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

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione (CID 106431371) is 5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione is C=CCSCCn1c(=S)[nH]c2c(F)cc(F)cc21.
What is the InChIKey of 5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione?
The InChIKey is SGGBTNFANKEWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2S2/c1-2-4-18-5-3-16-10-7-8(13)6-9(14)11(10)15-12(16)17/h2,6-7H,1,3-5H2,(H,15,17).
What are the key properties of 5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione?
5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione has a molecular weight of 286.37 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 106431371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).