1-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-6-propylsulfanylbenzimidazole

C21H25FN2S — CID 134084026

IUPAC1-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-6-propylsulfanylbenzimidazole
SMILESCCCSc1ccc2nc(CC(C)C)n(Cc3ccccc3F)c2c1
InChIInChI=1S/C21H25FN2S/c1-4-11-25-17-9-10-19-20(13-17)24(21(23-19)12-15(2)3)14-16-7-5-6-8-18(16)22/h5-10,13,15H,4,11-12,14H2,1-3H3
InChIKeyCYMNLECTPWJVBC-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.92
Rot. Bonds7

About 1-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-6-propylsulfanylbenzimidazole

1-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-6-propylsulfanylbenzimidazole (PubChem CID 134084026) has the molecular formula C21H25FN2S and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-6-propylsulfanylbenzimidazole.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-6-propylsulfanylbenzimidazole
PubChem CID134084026
Molecular FormulaC21H25FN2S
Molecular Weight356.51 g/mol
Exact Mass356.17
IUPAC Name1-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-6-propylsulfanylbenzimidazole
SMILESCCCSc1ccc2nc(CC(C)C)n(Cc3ccccc3F)c2c1
InChIInChI=1S/C21H25FN2S/c1-4-11-25-17-9-10-19-20(13-17)24(21(23-19)12-15(2)3)14-16-7-5-6-8-18(16)22/h5-10,13,15H,4,11-12,14H2,1-3H3
InChIKeyCYMNLECTPWJVBC-UHFFFAOYSA-N
XLogP5.92
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-difluorophenyl)-1-[(2-fluorophenyl)methyl]-6-propylsulfanylbenzimidazole
CID 134084039
1-[(2-chlorophenyl)methyl]-2-methyl-6-propylsulfanylbenzimidazole
CID 134083749
2-(2-phenylethyl)-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole
CID 134084001
6-bromo-2-(chloromethyl)-1-[(2-fluorophenyl)methyl]benzimidazole
CID 65344878
6-chloro-2-(2-chloroethyl)-1-[(2-fluorophenyl)methyl]benzimidazole
CID 115470803
2-[(4-chlorophenyl)sulfanylmethyl]-1-[(2-fluorophenyl)methyl]benzimidazole
CID 18878248
1-(4-chlorophenyl)-N-[[1-[(3-chlorophenyl)methyl]-6-propylsulfanylbenzimidazol-2-yl]methyl]methanamine
CID 134084440
1-prop-2-enyl-6-propylsulfanyl-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 134084409
2-[5-ethyl-1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethanamine
CID 82333467
2-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile
CID 39157900
1-[(5-chloro-2-fluorophenyl)methyl]-2-propylbenzimidazole
CID 103050144
[5-ethyl-1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]methanamine
CID 82333492

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-6-propylsulfanylbenzimidazole?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-6-propylsulfanylbenzimidazole (CID 134084026) is 1-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-6-propylsulfanylbenzimidazole.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-6-propylsulfanylbenzimidazole?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-6-propylsulfanylbenzimidazole is CCCSc1ccc2nc(CC(C)C)n(Cc3ccccc3F)c2c1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-6-propylsulfanylbenzimidazole?
The InChIKey is CYMNLECTPWJVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2S/c1-4-11-25-17-9-10-19-20(13-17)24(21(23-19)12-15(2)3)14-16-7-5-6-8-18(16)22/h5-10,13,15H,4,11-12,14H2,1-3H3.
What are the key properties of 1-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-6-propylsulfanylbenzimidazole?
1-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-6-propylsulfanylbenzimidazole has a molecular weight of 356.51 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-6-propylsulfanylbenzimidazole is sourced from PubChem (CID 134084026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).