6-chloro-5-fluoro-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione

C13H12ClFN4S — CID 103008272

IUPAC6-chloro-5-fluoro-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCn1nccc1CCn1c(=S)[nH]c2cc(Cl)c(F)cc21
InChIInChI=1S/C13H12ClFN4S/c1-18-8(2-4-16-18)3-5-19-12-7-10(15)9(14)6-11(12)17-13(19)20/h2,4,6-7H,3,5H2,1H3,(H,17,20)
InChIKeyGKJVKAZKUUOPHX-UHFFFAOYSA-N
MW310.79 g/mol
LogP3.47
Rot. Bonds3

About 6-chloro-5-fluoro-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione

6-chloro-5-fluoro-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 103008272) has the molecular formula C13H12ClFN4S and a molecular weight of 310.79 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID103008272
Molecular FormulaC13H12ClFN4S
Molecular Weight310.79 g/mol
Exact Mass310.05
IUPAC Name6-chloro-5-fluoro-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCn1nccc1CCn1c(=S)[nH]c2cc(Cl)c(F)cc21
InChIInChI=1S/C13H12ClFN4S/c1-18-8(2-4-16-18)3-5-19-12-7-10(15)9(14)6-11(12)17-13(19)20/h2,4,6-7H,3,5H2,1H3,(H,17,20)
InChIKeyGKJVKAZKUUOPHX-UHFFFAOYSA-N
XLogP3.47
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 103008304
6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione
CID 115569113
6-chloro-5-fluoro-3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 66078623
6-chloro-5-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 66078864
5-chloro-6-fluoro-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazol-2-amine
CID 103008434
6-chloro-5-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106405601
1-[2-(2-methylpyrazol-3-yl)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 103008252
6-chloro-5-fluoro-3-[(4-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 66076877
5-chloro-6-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419409
6-fluoro-3-[(2-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 63302657
6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66076922
6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 115407761

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-5-fluoro-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione (CID 103008272) is 6-chloro-5-fluoro-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-5-fluoro-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-5-fluoro-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione is Cn1nccc1CCn1c(=S)[nH]c2cc(Cl)c(F)cc21.
What is the InChIKey of 6-chloro-5-fluoro-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is GKJVKAZKUUOPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4S/c1-18-8(2-4-16-18)3-5-19-12-7-10(15)9(14)6-11(12)17-13(19)20/h2,4,6-7H,3,5H2,1H3,(H,17,20).
What are the key properties of 6-chloro-5-fluoro-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
6-chloro-5-fluoro-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 310.79 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 103008272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).