3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione

C13H12FN3OS — CID 106374805

IUPAC3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
SMILESCc1nc(Cn2c(=S)[nH]c3cc(F)ccc32)oc1C
InChIInChI=1S/C13H12FN3OS/c1-7-8(2)18-12(15-7)6-17-11-4-3-9(14)5-10(11)16-13(17)19/h3-5H,6H2,1-2H3,(H,16,19)
InChIKeyHIRFLTMCPOLGPG-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.49
Rot. Bonds2

About 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione

3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 106374805) has the molecular formula C13H12FN3OS and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
PubChem CID106374805
Molecular FormulaC13H12FN3OS
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
SMILESCc1nc(Cn2c(=S)[nH]c3cc(F)ccc32)oc1C
InChIInChI=1S/C13H12FN3OS/c1-7-8(2)18-12(15-7)6-17-11-4-3-9(14)5-10(11)16-13(17)19/h3-5H,6H2,1-2H3,(H,16,19)
InChIKeyHIRFLTMCPOLGPG-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

3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 106374848
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 106374818
3-ethyl-6-fluoro-1H-benzimidazole-2-thione
CID 43660035
6-fluoro-3-[(2-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 63302657
6-bromo-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106374800
6-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 81177160
3-[(2,5-difluorophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 63795001
2-[[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 106375964
6-fluoro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034326
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 79241740
3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 106301758
3-[(2-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 61414239

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione (CID 106374805) is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione is Cc1nc(Cn2c(=S)[nH]c3cc(F)ccc32)oc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is HIRFLTMCPOLGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3OS/c1-7-8(2)18-12(15-7)6-17-11-4-3-9(14)5-10(11)16-13(17)19/h3-5H,6H2,1-2H3,(H,16,19).
What are the key properties of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione?
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 106374805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).