7-fluoro-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione

C12H15FN2S2 — CID 113477786

IUPAC7-fluoro-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione
SMILESCSCCC(C)n1c(=S)[nH]c2c(F)cccc21
InChIInChI=1S/C12H15FN2S2/c1-8(6-7-17-2)15-10-5-3-4-9(13)11(10)14-12(15)16/h3-5,8H,6-7H2,1-2H3,(H,14,16)
InChIKeyWUULYZFLRCOEEL-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.15
Rot. Bonds4

About 7-fluoro-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione

7-fluoro-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 113477786) has the molecular formula C12H15FN2S2 and a molecular weight of 270.40 g/mol. Its IUPAC name is 7-fluoro-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-fluoro-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione
PubChem CID113477786
Molecular FormulaC12H15FN2S2
Molecular Weight270.40 g/mol
Exact Mass270.07
IUPAC Name7-fluoro-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione
SMILESCSCCC(C)n1c(=S)[nH]c2c(F)cccc21
InChIInChI=1S/C12H15FN2S2/c1-8(6-7-17-2)15-10-5-3-4-9(13)11(10)14-12(15)16/h3-5,8H,6-7H2,1-2H3,(H,14,16)
InChIKeyWUULYZFLRCOEEL-UHFFFAOYSA-N
XLogP4.15
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-fluoro-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545490
7-fluoro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione
CID 63545861
6-fluoro-5-methyl-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione
CID 103592493
7-fluoro-3-(1-thiophen-2-ylbutyl)-1H-benzimidazole-2-thione
CID 63546020
7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione
CID 104836127
7-fluoro-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
CID 60790254
3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-7-fluoro-1H-benzimidazole-2-thione
CID 79242526
7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
CID 104836332
7-fluoro-3-[(1-propan-2-ylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 114113671
1-[1-(2-fluorophenyl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718274
7-fluoro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
CID 60789008
7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 104836351

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-fluoro-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione (CID 113477786) is 7-fluoro-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-fluoro-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-fluoro-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione is CSCCC(C)n1c(=S)[nH]c2c(F)cccc21.
What is the InChIKey of 7-fluoro-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is WUULYZFLRCOEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2S2/c1-8(6-7-17-2)15-10-5-3-4-9(13)11(10)14-12(15)16/h3-5,8H,6-7H2,1-2H3,(H,14,16).
What are the key properties of 7-fluoro-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione?
7-fluoro-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 270.40 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 113477786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).