5-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-2-fluorobenzonitrile

C14H7BrFN3S — CID 65346904

IUPAC5-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-2-fluorobenzonitrile
SMILESN#Cc1cc(-n2c(=S)[nH]c3ccc(Br)cc32)ccc1F
InChIInChI=1S/C14H7BrFN3S/c15-9-1-4-12-13(6-9)19(14(20)18-12)10-2-3-11(16)8(5-10)7-17/h1-6H,(H,18,20)
InChIKeyGJFUJBIXBZGGPL-UHFFFAOYSA-N
MW348.20 g/mol
LogP4.46
Rot. Bonds1

About 5-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-2-fluorobenzonitrile

5-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-2-fluorobenzonitrile (PubChem CID 65346904) has the molecular formula C14H7BrFN3S and a molecular weight of 348.20 g/mol. Its IUPAC name is 5-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-2-fluorobenzonitrile
PubChem CID65346904
Molecular FormulaC14H7BrFN3S
Molecular Weight348.20 g/mol
Exact Mass346.95
IUPAC Name5-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-2-fluorobenzonitrile
SMILESN#Cc1cc(-n2c(=S)[nH]c3ccc(Br)cc32)ccc1F
InChIInChI=1S/C14H7BrFN3S/c15-9-1-4-12-13(6-9)19(14(20)18-12)10-2-3-11(16)8(5-10)7-17/h1-6H,(H,18,20)
InChIKeyGJFUJBIXBZGGPL-UHFFFAOYSA-N
XLogP4.46
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-2-fluorobenzonitrile?
The IUPAC name of 5-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-2-fluorobenzonitrile (CID 65346904) is 5-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-2-fluorobenzonitrile is N#Cc1cc(-n2c(=S)[nH]c3ccc(Br)cc32)ccc1F.
What is the InChIKey of 5-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-2-fluorobenzonitrile?
The InChIKey is GJFUJBIXBZGGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrFN3S/c15-9-1-4-12-13(6-9)19(14(20)18-12)10-2-3-11(16)8(5-10)7-17/h1-6H,(H,18,20).
What are the key properties of 5-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-2-fluorobenzonitrile?
5-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-2-fluorobenzonitrile has a molecular weight of 348.20 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 65346904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).