6-fluoro-3-(3-methoxycyclopentyl)-1H-benzimidazole-2-thione

C13H15FN2OS — CID 114118163

IUPAC6-fluoro-3-(3-methoxycyclopentyl)-1H-benzimidazole-2-thione
SMILESCOC1CCC(n2c(=S)[nH]c3cc(F)ccc32)C1
InChIInChI=1S/C13H15FN2OS/c1-17-10-4-3-9(7-10)16-12-5-2-8(14)6-11(12)15-13(16)18/h2,5-6,9-10H,3-4,7H2,1H3,(H,15,18)
InChIKeyBYBRVQGWFRCRPO-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.58
Rot. Bonds2

About 6-fluoro-3-(3-methoxycyclopentyl)-1H-benzimidazole-2-thione

6-fluoro-3-(3-methoxycyclopentyl)-1H-benzimidazole-2-thione (PubChem CID 114118163) has the molecular formula C13H15FN2OS and a molecular weight of 266.34 g/mol. Its IUPAC name is 6-fluoro-3-(3-methoxycyclopentyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-3-(3-methoxycyclopentyl)-1H-benzimidazole-2-thione
PubChem CID114118163
Molecular FormulaC13H15FN2OS
Molecular Weight266.34 g/mol
Exact Mass266.09
IUPAC Name6-fluoro-3-(3-methoxycyclopentyl)-1H-benzimidazole-2-thione
SMILESCOC1CCC(n2c(=S)[nH]c3cc(F)ccc32)C1
InChIInChI=1S/C13H15FN2OS/c1-17-10-4-3-9(7-10)16-12-5-2-8(14)6-11(12)15-13(16)18/h2,5-6,9-10H,3-4,7H2,1H3,(H,15,18)
InChIKeyBYBRVQGWFRCRPO-UHFFFAOYSA-N
XLogP3.58
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.58
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-fluoro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione
CID 114119771
3-(3-methoxycyclopentyl)-6-methyl-1H-benzimidazole-2-thione
CID 114118165
3-(3-methoxycyclobutyl)-6-methyl-1H-benzimidazole-2-thione
CID 114119779
6-fluoro-3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione
CID 61221631
3-(2,2-diethyloxan-4-yl)-6-fluoro-1H-benzimidazole-2-thione
CID 83037301
5,6-dichloro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione
CID 114119769
6-iodo-3-(3-methylcyclopentyl)-1H-benzimidazole-2-thione
CID 114548270
6-chloro-3-(3-methoxycyclopentyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 114118168
3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43659824
[4-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;1-methylpiperidine-4-carboxylic acid
CID 158934101
6-iodo-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione
CID 66080294
6-bromo-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione
CID 43660964

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(3-methoxycyclopentyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-3-(3-methoxycyclopentyl)-1H-benzimidazole-2-thione (CID 114118163) is 6-fluoro-3-(3-methoxycyclopentyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-3-(3-methoxycyclopentyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-3-(3-methoxycyclopentyl)-1H-benzimidazole-2-thione is COC1CCC(n2c(=S)[nH]c3cc(F)ccc32)C1.
What is the InChIKey of 6-fluoro-3-(3-methoxycyclopentyl)-1H-benzimidazole-2-thione?
The InChIKey is BYBRVQGWFRCRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2OS/c1-17-10-4-3-9(7-10)16-12-5-2-8(14)6-11(12)15-13(16)18/h2,5-6,9-10H,3-4,7H2,1H3,(H,15,18).
What are the key properties of 6-fluoro-3-(3-methoxycyclopentyl)-1H-benzimidazole-2-thione?
6-fluoro-3-(3-methoxycyclopentyl)-1H-benzimidazole-2-thione has a molecular weight of 266.34 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(3-methoxycyclopentyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 114118163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).