3-(3-ethylcyclohexyl)-7-fluoro-1H-benzimidazole-2-thione

C15H19FN2S — CID 64742640

IUPAC3-(3-ethylcyclohexyl)-7-fluoro-1H-benzimidazole-2-thione
SMILESCCC1CCCC(n2c(=S)[nH]c3c(F)cccc32)C1
InChIInChI=1S/C15H19FN2S/c1-2-10-5-3-6-11(9-10)18-13-8-4-7-12(16)14(13)17-15(18)19/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H,17,19)
InChIKeyIXYLHXKKLDJVHR-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.98
Rot. Bonds2

About 3-(3-ethylcyclohexyl)-7-fluoro-1H-benzimidazole-2-thione

3-(3-ethylcyclohexyl)-7-fluoro-1H-benzimidazole-2-thione (PubChem CID 64742640) has the molecular formula C15H19FN2S and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-(3-ethylcyclohexyl)-7-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-ethylcyclohexyl)-7-fluoro-1H-benzimidazole-2-thione
PubChem CID64742640
Molecular FormulaC15H19FN2S
Molecular Weight278.40 g/mol
Exact Mass278.13
IUPAC Name3-(3-ethylcyclohexyl)-7-fluoro-1H-benzimidazole-2-thione
SMILESCCC1CCCC(n2c(=S)[nH]c3c(F)cccc32)C1
InChIInChI=1S/C15H19FN2S/c1-2-10-5-3-6-11(9-10)18-13-8-4-7-12(16)14(13)17-15(18)19/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H,17,19)
InChIKeyIXYLHXKKLDJVHR-UHFFFAOYSA-N
XLogP4.98
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.98
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

1-Ethyl-1H-benzimidazole-2-thiol
CID 755555
1-Ethyl-2,3-dimethyl-2-phenylbenzimidazole
CID 3124417
1,3-Dihydro-1-(1-methylethyl)-5-(trifluoromethyl)-2H-benzimidazole-2-thione
CID 2747503
1-benzyl-1H-benzimidazole-2-thiol
CID 764299
1-(propan-2-yl)-1H-1,3-benzodiazole-2-thiol
CID 720070
(10R)-10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2-thione
CID 44275616
N-(4-fluorophenyl)-1-indolinecarbothioamide
CID 681189
(+)-(S)-4,5,6,7-Tetrahydro-8-fluoro-5-methyl-6-(3-methyl-2-butenyl)imidazo(4,5,1-jk)(1,4)benzodiazepine-2-(1H)-thione
CID 3000361
5-(Dipropylamino)-5,6-dihydro-4H-imidazo(4,5,1-ij)quinolin-2(1H)-thione
CID 15744956
1-(2,2-Dimethylpropyl)-3-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]thiourea
CID 155536116
1-(2-cyclohexylethyl)-1,3-dihydro-2H-benzimidazol-2-one
CID 712184
1-cyclopropyl-5-(trifluoromethyl)-1H-benzimidazole-2-thiol
CID 1508397

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylcyclohexyl)-7-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-ethylcyclohexyl)-7-fluoro-1H-benzimidazole-2-thione (CID 64742640) is 3-(3-ethylcyclohexyl)-7-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-ethylcyclohexyl)-7-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-ethylcyclohexyl)-7-fluoro-1H-benzimidazole-2-thione is CCC1CCCC(n2c(=S)[nH]c3c(F)cccc32)C1.
What is the InChIKey of 3-(3-ethylcyclohexyl)-7-fluoro-1H-benzimidazole-2-thione?
The InChIKey is IXYLHXKKLDJVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2S/c1-2-10-5-3-6-11(9-10)18-13-8-4-7-12(16)14(13)17-15(18)19/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H,17,19).
What are the key properties of 3-(3-ethylcyclohexyl)-7-fluoro-1H-benzimidazole-2-thione?
3-(3-ethylcyclohexyl)-7-fluoro-1H-benzimidazole-2-thione has a molecular weight of 278.40 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylcyclohexyl)-7-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 64742640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).