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

C12H12ClFN2S — CID 66077899

IUPAC6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Cl)[nH]c(=S)n2CCC1CC1
InChIInChI=1S/C12H12ClFN2S/c13-8-5-10-11(6-9(8)14)16(12(17)15-10)4-3-7-1-2-7/h5-7H,1-4H2,(H,15,17)
InChIKeyKOBSWYYEACBBRV-UHFFFAOYSA-N
MW270.76 g/mol
LogP4.29
Rot. Bonds3

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

6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 66077899) has the molecular formula C12H12ClFN2S and a molecular weight of 270.76 g/mol. Its IUPAC name is 6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione
PubChem CID66077899
Molecular FormulaC12H12ClFN2S
Molecular Weight270.76 g/mol
Exact Mass270.04
IUPAC Name6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Cl)[nH]c(=S)n2CCC1CC1
InChIInChI=1S/C12H12ClFN2S/c13-8-5-10-11(6-9(8)14)16(12(17)15-10)4-3-7-1-2-7/h5-7H,1-4H2,(H,15,17)
InChIKeyKOBSWYYEACBBRV-UHFFFAOYSA-N
XLogP4.29
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107414243
6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione
CID 115569113
5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione
CID 116737746
6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 115407761
6-chloro-5-fluoro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione
CID 66078281
6-chloro-5-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 106019583
5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 114089291
6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione
CID 113480185
6-chloro-5-fluoro-3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 66078623
5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737934
6-chloro-5-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione
CID 80612912
6-chloro-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107419570

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione (CID 66077899) is 6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione is Fc1cc2c(cc1Cl)[nH]c(=S)n2CCC1CC1.
What is the InChIKey of 6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is KOBSWYYEACBBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2S/c13-8-5-10-11(6-9(8)14)16(12(17)15-10)4-3-7-1-2-7/h5-7H,1-4H2,(H,15,17).
What are the key properties of 6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione?
6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 270.76 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 66077899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).