3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione

C13H12FN3OS — CID 79241740

IUPAC3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
SMILESCc1noc(C)c1Cn1c(=S)[nH]c2ccc(F)cc21
InChIInChI=1S/C13H12FN3OS/c1-7-10(8(2)18-16-7)6-17-12-5-9(14)3-4-11(12)15-13(17)19/h3-5H,6H2,1-2H3,(H,15,19)
InChIKeyIJEOXJSVGKGYMU-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.49
Rot. Bonds2

About 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 79241740) has the molecular formula C13H12FN3OS and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
PubChem CID79241740
Molecular FormulaC13H12FN3OS
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
SMILESCc1noc(C)c1Cn1c(=S)[nH]c2ccc(F)cc21
InChIInChI=1S/C13H12FN3OS/c1-7-10(8(2)18-16-7)6-17-12-5-9(14)3-4-11(12)15-13(17)19/h3-5H,6H2,1-2H3,(H,15,19)
InChIKeyIJEOXJSVGKGYMU-UHFFFAOYSA-N
XLogP3.49
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 115470175
6-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 79241977
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 79292483
5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419428
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115322004
3-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 106034306
5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 62376136
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 106374805
3-butyl-5-fluoro-1H-benzimidazole-2-thione
CID 62377152
5-fluoro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 62378537
5-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 62991053
5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 114186474

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione (CID 79241740) is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione is Cc1noc(C)c1Cn1c(=S)[nH]c2ccc(F)cc21.
What is the InChIKey of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is IJEOXJSVGKGYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3OS/c1-7-10(8(2)18-16-7)6-17-12-5-9(14)3-4-11(12)15-13(17)19/h3-5H,6H2,1-2H3,(H,15,19).
What are the key properties of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione?
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 277.32 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 79241740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).