3-[(3-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione

C14H10BrFN2S — CID 61410601

IUPAC3-[(3-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc2c(c1)[nH]c(=S)n2Cc1cccc(Br)c1
InChIInChI=1S/C14H10BrFN2S/c15-10-3-1-2-9(6-10)8-18-13-5-4-11(16)7-12(13)17-14(18)19/h1-7H,8H2,(H,17,19)
InChIKeyCBRJVELGWADMIH-UHFFFAOYSA-N
MW337.22 g/mol
LogP4.65
Rot. Bonds2

About 3-[(3-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione

3-[(3-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 61410601) has the molecular formula C14H10BrFN2S and a molecular weight of 337.22 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
PubChem CID61410601
Molecular FormulaC14H10BrFN2S
Molecular Weight337.22 g/mol
Exact Mass335.97
IUPAC Name3-[(3-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc2c(c1)[nH]c(=S)n2Cc1cccc(Br)c1
InChIInChI=1S/C14H10BrFN2S/c15-10-3-1-2-9(6-10)8-18-13-5-4-11(16)7-12(13)17-14(18)19/h1-7H,8H2,(H,17,19)
InChIKeyCBRJVELGWADMIH-UHFFFAOYSA-N
XLogP4.65
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(3-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione (CID 61410601) is 3-[(3-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione is Fc1ccc2c(c1)[nH]c(=S)n2Cc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is CBRJVELGWADMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2S/c15-10-3-1-2-9(6-10)8-18-13-5-4-11(16)7-12(13)17-14(18)19/h1-7H,8H2,(H,17,19).
What are the key properties of 3-[(3-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione?
3-[(3-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 337.22 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 61410601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).