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

C13H14BrFN2S — CID 116737934

IUPAC5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2[nH]c(=S)n(CCCC3CC3)c2cc1Br
InChIInChI=1S/C13H14BrFN2S/c14-9-6-12-11(7-10(9)15)16-13(18)17(12)5-1-2-8-3-4-8/h6-8H,1-5H2,(H,16,18)
InChIKeyNLPJNUQYGNKVDN-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.79
Rot. Bonds4

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

5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 116737934) has the molecular formula C13H14BrFN2S and a molecular weight of 329.24 g/mol. Its IUPAC name is 5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione
PubChem CID116737934
Molecular FormulaC13H14BrFN2S
Molecular Weight329.24 g/mol
Exact Mass328.00
IUPAC Name5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2[nH]c(=S)n(CCCC3CC3)c2cc1Br
InChIInChI=1S/C13H14BrFN2S/c14-9-6-12-11(7-10(9)15)16-13(18)17(12)5-1-2-8-3-4-8/h6-8H,1-5H2,(H,16,18)
InChIKeyNLPJNUQYGNKVDN-UHFFFAOYSA-N
XLogP4.79
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.79
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-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione
CID 116737746
5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737501
5-bromo-6-fluoro-3-[2-(3-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione
CID 116737745
6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088393
5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737718
6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66077899
5-bromo-3-[(1,1-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737668
6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione
CID 107816859
3-(3-cyclopentylpropyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 106005890
ethyl 4-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 116737759
5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione
CID 116737526
5-bromo-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431374

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione (CID 116737934) is 5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione is Fc1cc2[nH]c(=S)n(CCCC3CC3)c2cc1Br.
What is the InChIKey of 5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is NLPJNUQYGNKVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2S/c14-9-6-12-11(7-10(9)15)16-13(18)17(12)5-1-2-8-3-4-8/h6-8H,1-5H2,(H,16,18).
What are the key properties of 5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione?
5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 329.24 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 116737934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).