3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione

C14H8BrF3N2S — CID 107613783

IUPAC3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2-c1cc(F)c(Br)cc1F
InChIInChI=1S/C14H8BrF3N2S/c1-6-2-13-11(4-8(6)16)19-14(21)20(13)12-5-9(17)7(15)3-10(12)18/h2-5H,1H3,(H,19,21)
InChIKeyPCQYZPMGLOMSPD-UHFFFAOYSA-N
MW373.20 g/mol
LogP5.18
Rot. Bonds1

About 3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione

3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione (PubChem CID 107613783) has the molecular formula C14H8BrF3N2S and a molecular weight of 373.20 g/mol. Its IUPAC name is 3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
PubChem CID107613783
Molecular FormulaC14H8BrF3N2S
Molecular Weight373.20 g/mol
Exact Mass371.95
IUPAC Name3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2-c1cc(F)c(Br)cc1F
InChIInChI=1S/C14H8BrF3N2S/c1-6-2-13-11(4-8(6)16)19-14(21)20(13)12-5-9(17)7(15)3-10(12)18/h2-5H,1H3,(H,19,21)
InChIKeyPCQYZPMGLOMSPD-UHFFFAOYSA-N
XLogP5.18
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.20
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione (CID 107613783) is 3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione is Cc1cc2c(cc1F)[nH]c(=S)n2-c1cc(F)c(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The InChIKey is PCQYZPMGLOMSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3N2S/c1-6-2-13-11(4-8(6)16)19-14(21)20(13)12-5-9(17)7(15)3-10(12)18/h2-5H,1H3,(H,19,21).
What are the key properties of 3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione has a molecular weight of 373.20 g/mol, XLogP of 5.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 107613783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).