3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione

C14H10F2N2S — CID 115551666

IUPAC3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(-c3cc(F)cc(F)c3)c12
InChIInChI=1S/C14H10F2N2S/c1-8-3-2-4-12-13(8)18(14(19)17-12)11-6-9(15)5-10(16)7-11/h2-7H,1H3,(H,17,19)
InChIKeyKLIRIFSPCULZRP-UHFFFAOYSA-N
MW276.31 g/mol
LogP4.27
Rot. Bonds1

About 3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione

3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione (PubChem CID 115551666) has the molecular formula C14H10F2N2S and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione
PubChem CID115551666
Molecular FormulaC14H10F2N2S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(-c3cc(F)cc(F)c3)c12
InChIInChI=1S/C14H10F2N2S/c1-8-3-2-4-12-13(8)18(14(19)17-12)11-6-9(15)5-10(16)7-11/h2-7H,1H3,(H,17,19)
InChIKeyKLIRIFSPCULZRP-UHFFFAOYSA-N
XLogP4.27
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 54.27
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

3-(3-fluoro-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551997
3-(4-fluoro-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551891
3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551624
3-(3-iodophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 113333916
3-(4-bromo-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551632
3-(2-fluoro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551673
3-(4-fluoro-2-methoxyphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551805
4-methyl-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 115551617
3-(4-butylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551695
3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551722
3-(2-chloro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551678
3-(4-bromo-2,3-dichlorophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 107791511

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione (CID 115551666) is 3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione is Cc1cccc2[nH]c(=S)n(-c3cc(F)cc(F)c3)c12.
What is the InChIKey of 3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione?
The InChIKey is KLIRIFSPCULZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2S/c1-8-3-2-4-12-13(8)18(14(19)17-12)11-6-9(15)5-10(16)7-11/h2-7H,1H3,(H,17,19).
What are the key properties of 3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione?
3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione has a molecular weight of 276.31 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 115551666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).