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

C12H7Cl2FN2S2 — CID 66076922

IUPAC6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Cl)[nH]c(=S)n2Cc1ccc(Cl)s1
InChIInChI=1S/C12H7Cl2FN2S2/c13-7-3-9-10(4-8(7)15)17(12(18)16-9)5-6-1-2-11(14)19-6/h1-4H,5H2,(H,16,18)
InChIKeySQMNTCYDQNUVJF-UHFFFAOYSA-N
MW333.24 g/mol
LogP5.25
Rot. Bonds2

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

6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 66076922) has the molecular formula C12H7Cl2FN2S2 and a molecular weight of 333.24 g/mol. Its IUPAC name is 6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
PubChem CID66076922
Molecular FormulaC12H7Cl2FN2S2
Molecular Weight333.24 g/mol
Exact Mass331.94
IUPAC Name6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Cl)[nH]c(=S)n2Cc1ccc(Cl)s1
InChIInChI=1S/C12H7Cl2FN2S2/c13-7-3-9-10(4-8(7)15)17(12(18)16-9)5-6-1-2-11(14)19-6/h1-4H,5H2,(H,16,18)
InChIKeySQMNTCYDQNUVJF-UHFFFAOYSA-N
XLogP5.25
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.24
LogP ≤ 55.25
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

6-chloro-5-fluoro-3-[(4-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 66076877
3-[(5-chlorothiophen-2-yl)methyl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501936
6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 115407761
6-chloro-5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione
CID 66079048
7-chloro-3-[(5-chlorothiophen-2-yl)methyl]-1H-benzimidazole-2-thione
CID 104836506
5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737748
6-chloro-5-fluoro-3-(pyridin-3-ylmethyl)-1H-benzimidazole-2-thione
CID 66078238
6-chloro-5-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-2-thione
CID 66079046
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-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66077899
6-chloro-5-fluoro-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 103008272

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione (CID 66076922) is 6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione is Fc1cc2c(cc1Cl)[nH]c(=S)n2Cc1ccc(Cl)s1.
What is the InChIKey of 6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is SQMNTCYDQNUVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2FN2S2/c13-7-3-9-10(4-8(7)15)17(12(18)16-9)5-6-1-2-11(14)19-6/h1-4H,5H2,(H,16,18).
What are the key properties of 6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione?
6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 333.24 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 66076922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).