[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]methanethiol

C16H15FN2S — CID 82333392

IUPAC[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]methanethiol
SMILESCc1ccc2c(c1)nc(CS)n2Cc1cccc(F)c1
InChIInChI=1S/C16H15FN2S/c1-11-5-6-15-14(7-11)18-16(10-20)19(15)9-12-3-2-4-13(17)8-12/h2-8,20H,9-10H2,1H3
InChIKeyFFFDONZCYRQMPC-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.96
Rot. Bonds3

About [1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]methanethiol

[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]methanethiol (PubChem CID 82333392) has the molecular formula C16H15FN2S and a molecular weight of 286.38 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]methanethiol.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]methanethiol
PubChem CID82333392
Molecular FormulaC16H15FN2S
Molecular Weight286.38 g/mol
Exact Mass286.09
IUPAC Name[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]methanethiol
SMILESCc1ccc2c(c1)nc(CS)n2Cc1cccc(F)c1
InChIInChI=1S/C16H15FN2S/c1-11-5-6-15-14(7-11)18-16(10-20)19(15)9-12-3-2-4-13(17)8-12/h2-8,20H,9-10H2,1H3
InChIKeyFFFDONZCYRQMPC-UHFFFAOYSA-N
XLogP3.96
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]propan-1-ol
CID 82333195
[5-amino-1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methanol
CID 62594326
1-[2-(3-fluorophenyl)ethyl]-5-methylbenzimidazol-2-amine
CID 43662152
[1-[(3-fluorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methanol
CID 82334557
2-(2-chloroethyl)-6-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 62376867
[5-fluoro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methanamine
CID 82332049
2-(1-chloroethyl)-5-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 60902916
3-[(3-fluorophenyl)methyl]-6-methylimidazo[4,5-b]pyridin-2-amine
CID 79300822
(1-benzyl-5-ethoxybenzimidazol-2-yl)methanethiol
CID 82334952
5-fluoro-2-(5-methylfuran-2-yl)-1-[(3-methylphenyl)methyl]benzimidazole
CID 129161900
2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-5-fluorobenzimidazole
CID 62533609
2-(chloromethyl)-5-methyl-1-(pyridin-3-ylmethyl)benzimidazole
CID 43660329

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]methanethiol?
The IUPAC name of [1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]methanethiol (CID 82333392) is [1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]methanethiol.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]methanethiol?
The canonical SMILES for [1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]methanethiol is Cc1ccc2c(c1)nc(CS)n2Cc1cccc(F)c1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]methanethiol?
The InChIKey is FFFDONZCYRQMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2S/c1-11-5-6-15-14(7-11)18-16(10-20)19(15)9-12-3-2-4-13(17)8-12/h2-8,20H,9-10H2,1H3.
What are the key properties of [1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]methanethiol?
[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]methanethiol has a molecular weight of 286.38 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]methanethiol is sourced from PubChem (CID 82333392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).