6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione

C11H10BrFN2S — CID 66088393

IUPAC6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Br)[nH]c(=S)n2CC1CC1
InChIInChI=1S/C11H10BrFN2S/c12-7-3-9-10(4-8(7)13)15(11(16)14-9)5-6-1-2-6/h3-4,6H,1-2,5H2,(H,14,16)
InChIKeyYUJPMLVGMLPRHY-UHFFFAOYSA-N
MW301.18 g/mol
LogP4.01
Rot. Bonds2

About 6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione

6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 66088393) has the molecular formula C11H10BrFN2S and a molecular weight of 301.18 g/mol. Its IUPAC name is 6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione
PubChem CID66088393
Molecular FormulaC11H10BrFN2S
Molecular Weight301.18 g/mol
Exact Mass299.97
IUPAC Name6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Br)[nH]c(=S)n2CC1CC1
InChIInChI=1S/C11H10BrFN2S/c12-7-3-9-10(4-8(7)13)15(11(16)14-9)5-6-1-2-6/h3-4,6H,1-2,5H2,(H,14,16)
InChIKeyYUJPMLVGMLPRHY-UHFFFAOYSA-N
XLogP4.01
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 54.01
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

5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737501
6-bromo-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107419561
5-bromo-3-[(1,1-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737668
5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737934
3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43659824
5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione
CID 116737746
6-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107414243
6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184945
6-bromo-5-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 66088395
3-(cyclopropylmethyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83008052
6-bromo-3-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione
CID 66087816
6-bromo-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66088590

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione (CID 66088393) is 6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione is Fc1cc2c(cc1Br)[nH]c(=S)n2CC1CC1.
What is the InChIKey of 6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is YUJPMLVGMLPRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2S/c12-7-3-9-10(4-8(7)13)15(11(16)14-9)5-6-1-2-6/h3-4,6H,1-2,5H2,(H,14,16).
What are the key properties of 6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione?
6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 301.18 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 66088393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).