2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-amine

C14H11BrFN3S — CID 61357884

IUPAC2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(SCc3ccc(F)c(Br)c3)[nH]c2c1
InChIInChI=1S/C14H11BrFN3S/c15-10-5-8(1-3-11(10)16)7-20-14-18-12-4-2-9(17)6-13(12)19-14/h1-6H,7,17H2,(H,18,19)
InChIKeyXSFBPQSERSYUNM-UHFFFAOYSA-N
MW352.23 g/mol
LogP4.34
Rot. Bonds3

About 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-amine

2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-amine (PubChem CID 61357884) has the molecular formula C14H11BrFN3S and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-amine
PubChem CID61357884
Molecular FormulaC14H11BrFN3S
Molecular Weight352.23 g/mol
Exact Mass350.98
IUPAC Name2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(SCc3ccc(F)c(Br)c3)[nH]c2c1
InChIInChI=1S/C14H11BrFN3S/c15-10-5-8(1-3-11(10)16)7-20-14-18-12-4-2-9(17)6-13(12)19-14/h1-6H,7,17H2,(H,18,19)
InChIKeyXSFBPQSERSYUNM-UHFFFAOYSA-N
XLogP4.34
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 65327093
2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 102878442
2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine
CID 64566971
2-(3-bromo-4-fluorophenoxy)-3H-benzimidazol-5-amine
CID 83231562
2-prop-2-enylsulfanyl-3H-benzimidazol-5-amine
CID 84617420
2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine
CID 112645835
2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;hydrobromide
CID 2798753
2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
CID 54958043
2-[(3-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-ol
CID 84617402
2-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 112645813
2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole
CID 52558968
2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine
CID 104808127

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-amine (CID 61357884) is 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-amine is Nc1ccc2nc(SCc3ccc(F)c(Br)c3)[nH]c2c1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-amine?
The InChIKey is XSFBPQSERSYUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3S/c15-10-5-8(1-3-11(10)16)7-20-14-18-12-4-2-9(17)6-13(12)19-14/h1-6H,7,17H2,(H,18,19).
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-amine?
2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-amine has a molecular weight of 352.23 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 61357884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).