5-chloro-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione

C12H12ClFN2S2 — CID 106431360

IUPAC5-chloro-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
SMILESC=CCSCCn1c(=S)[nH]c2cc(F)c(Cl)cc21
InChIInChI=1S/C12H12ClFN2S2/c1-2-4-18-5-3-16-11-6-8(13)9(14)7-10(11)15-12(16)17/h2,6-7H,1,3-5H2,(H,15,17)
InChIKeyBKNBQGBZGDDVSO-UHFFFAOYSA-N
MW302.83 g/mol
LogP4.41
Rot. Bonds5

About 5-chloro-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione

5-chloro-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione (PubChem CID 106431360) has the molecular formula C12H12ClFN2S2 and a molecular weight of 302.83 g/mol. Its IUPAC name is 5-chloro-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
PubChem CID106431360
Molecular FormulaC12H12ClFN2S2
Molecular Weight302.83 g/mol
Exact Mass302.01
IUPAC Name5-chloro-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
SMILESC=CCSCCn1c(=S)[nH]c2cc(F)c(Cl)cc21
InChIInChI=1S/C12H12ClFN2S2/c1-2-4-18-5-3-16-11-6-8(13)9(14)7-10(11)15-12(16)17/h2,6-7H,1,3-5H2,(H,15,17)
InChIKeyBKNBQGBZGDDVSO-UHFFFAOYSA-N
XLogP4.41
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 54.41
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-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431342
6-bromo-5-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 114188050
5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431371
5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 114089291
3-(2-but-3-enoxyethyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione
CID 106405773
6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66077899
5-chloro-6-fluoro-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione
CID 106326166
6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 115407761
6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione
CID 115569113
5-chloro-6-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106405596
6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione
CID 113480185

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione (CID 106431360) is 5-chloro-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione is C=CCSCCn1c(=S)[nH]c2cc(F)c(Cl)cc21.
What is the InChIKey of 5-chloro-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione?
The InChIKey is BKNBQGBZGDDVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2S2/c1-2-4-18-5-3-16-11-6-8(13)9(14)7-10(11)15-12(16)17/h2,6-7H,1,3-5H2,(H,15,17).
What are the key properties of 5-chloro-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione?
5-chloro-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione has a molecular weight of 302.83 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 106431360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).