3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile

C15H9ClFN3S — CID 66077885

IUPAC3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-n1c(=S)[nH]c2cc(Cl)c(F)cc21
InChIInChI=1S/C15H9ClFN3S/c1-8-2-3-9(7-18)4-13(8)20-14-6-11(17)10(16)5-12(14)19-15(20)21/h2-6H,1H3,(H,19,21)
InChIKeyNFMIBNBYUHPIQC-UHFFFAOYSA-N
MW317.78 g/mol
LogP4.66
Rot. Bonds1

About 3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile

3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile (PubChem CID 66077885) has the molecular formula C15H9ClFN3S and a molecular weight of 317.78 g/mol. Its IUPAC name is 3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile
PubChem CID66077885
Molecular FormulaC15H9ClFN3S
Molecular Weight317.78 g/mol
Exact Mass317.02
IUPAC Name3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-n1c(=S)[nH]c2cc(Cl)c(F)cc21
InChIInChI=1S/C15H9ClFN3S/c1-8-2-3-9(7-18)4-13(8)20-14-6-11(17)10(16)5-12(14)19-15(20)21/h2-6H,1H3,(H,19,21)
InChIKeyNFMIBNBYUHPIQC-UHFFFAOYSA-N
XLogP4.66
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 54.66
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 3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile?
The IUPAC name of 3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile (CID 66077885) is 3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile.
What is the SMILES notation for 3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile?
The canonical SMILES for 3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile is Cc1ccc(C#N)cc1-n1c(=S)[nH]c2cc(Cl)c(F)cc21.
What is the InChIKey of 3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile?
The InChIKey is NFMIBNBYUHPIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFN3S/c1-8-2-3-9(7-18)4-13(8)20-14-6-11(17)10(16)5-12(14)19-15(20)21/h2-6H,1H3,(H,19,21).
What are the key properties of 3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile?
3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile has a molecular weight of 317.78 g/mol, XLogP of 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile is sourced from PubChem (CID 66077885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).