6-bromo-5-fluoro-3-morpholin-4-yl-1H-benzimidazole-2-thione

C11H11BrFN3OS — CID 83017954

IUPAC6-bromo-5-fluoro-3-morpholin-4-yl-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Br)[nH]c(=S)n2N1CCOCC1
InChIInChI=1S/C11H11BrFN3OS/c12-7-5-9-10(6-8(7)13)16(11(18)14-9)15-1-3-17-4-2-15/h5-6H,1-4H2,(H,14,18)
InChIKeyNQSMNLAJIOYKOS-UHFFFAOYSA-N
MW332.20 g/mol
LogP2.57
Rot. Bonds1

About 6-bromo-5-fluoro-3-morpholin-4-yl-1H-benzimidazole-2-thione

6-bromo-5-fluoro-3-morpholin-4-yl-1H-benzimidazole-2-thione (PubChem CID 83017954) has the molecular formula C11H11BrFN3OS and a molecular weight of 332.20 g/mol. Its IUPAC name is 6-bromo-5-fluoro-3-morpholin-4-yl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-5-fluoro-3-morpholin-4-yl-1H-benzimidazole-2-thione
PubChem CID83017954
Molecular FormulaC11H11BrFN3OS
Molecular Weight332.20 g/mol
Exact Mass330.98
IUPAC Name6-bromo-5-fluoro-3-morpholin-4-yl-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Br)[nH]c(=S)n2N1CCOCC1
InChIInChI=1S/C11H11BrFN3OS/c12-7-5-9-10(6-8(7)13)16(11(18)14-9)15-1-3-17-4-2-15/h5-6H,1-4H2,(H,14,18)
InChIKeyNQSMNLAJIOYKOS-UHFFFAOYSA-N
XLogP2.57
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-morpholin-4-yl-1H-benzimidazole-2-thione
CID 83018582
6-bromo-3-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione
CID 66087816
6-bromo-5-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione
CID 79363183
6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088393
6-bromo-5-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1H-benzimidazole-2-thione
CID 106215196
6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 103586540
6-bromo-3-(2,6-difluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088010
6-bromo-3-(3,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66087455
6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66086076
3-(1,3-benzodioxol-5-yl)-6-bromo-5-fluoro-1H-benzimidazole-2-thione
CID 66088783
6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 107529212
6-bromo-5-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 66088395

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-3-morpholin-4-yl-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-5-fluoro-3-morpholin-4-yl-1H-benzimidazole-2-thione (CID 83017954) is 6-bromo-5-fluoro-3-morpholin-4-yl-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-5-fluoro-3-morpholin-4-yl-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-5-fluoro-3-morpholin-4-yl-1H-benzimidazole-2-thione is Fc1cc2c(cc1Br)[nH]c(=S)n2N1CCOCC1.
What is the InChIKey of 6-bromo-5-fluoro-3-morpholin-4-yl-1H-benzimidazole-2-thione?
The InChIKey is NQSMNLAJIOYKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3OS/c12-7-5-9-10(6-8(7)13)16(11(18)14-9)15-1-3-17-4-2-15/h5-6H,1-4H2,(H,14,18).
What are the key properties of 6-bromo-5-fluoro-3-morpholin-4-yl-1H-benzimidazole-2-thione?
6-bromo-5-fluoro-3-morpholin-4-yl-1H-benzimidazole-2-thione has a molecular weight of 332.20 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-3-morpholin-4-yl-1H-benzimidazole-2-thione is sourced from PubChem (CID 83017954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).