4-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-3-fluorobenzonitrile

C14H6F3N3S — CID 115508494

IUPAC4-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(-n2c(=S)[nH]c3c(F)cc(F)cc32)c(F)c1
InChIInChI=1S/C14H6F3N3S/c15-8-4-10(17)13-12(5-8)20(14(21)19-13)11-2-1-7(6-18)3-9(11)16/h1-5H,(H,19,21)
InChIKeyUXJCOAWKQYRPMR-UHFFFAOYSA-N
MW305.28 g/mol
LogP3.98
Rot. Bonds1

About 4-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-3-fluorobenzonitrile

4-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-3-fluorobenzonitrile (PubChem CID 115508494) has the molecular formula C14H6F3N3S and a molecular weight of 305.28 g/mol. Its IUPAC name is 4-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-3-fluorobenzonitrile
PubChem CID115508494
Molecular FormulaC14H6F3N3S
Molecular Weight305.28 g/mol
Exact Mass305.02
IUPAC Name4-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(-n2c(=S)[nH]c3c(F)cc(F)cc32)c(F)c1
InChIInChI=1S/C14H6F3N3S/c15-8-4-10(17)13-12(5-8)20(14(21)19-13)11-2-1-7(6-18)3-9(11)16/h1-5H,(H,19,21)
InChIKeyUXJCOAWKQYRPMR-UHFFFAOYSA-N
XLogP3.98
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-sulfanylidene-3-(2,3,5-trifluorophenyl)-1H-benzimidazole-5-carbonitrile
CID 104714454
3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione
CID 60789138
3-chloro-4-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107809084
3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile
CID 66077885
3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 107575814
3-(3,5-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714240
3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 107636862
3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714223
3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107809056
3-(4-bromo-3-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508119
3-(2,6-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714221
3-(3-bromo-4-methoxyphenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508445

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-3-fluorobenzonitrile?
The IUPAC name of 4-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-3-fluorobenzonitrile (CID 115508494) is 4-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-3-fluorobenzonitrile is N#Cc1ccc(-n2c(=S)[nH]c3c(F)cc(F)cc32)c(F)c1.
What is the InChIKey of 4-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-3-fluorobenzonitrile?
The InChIKey is UXJCOAWKQYRPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F3N3S/c15-8-4-10(17)13-12(5-8)20(14(21)19-13)11-2-1-7(6-18)3-9(11)16/h1-5H,(H,19,21).
What are the key properties of 4-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-3-fluorobenzonitrile?
4-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-3-fluorobenzonitrile has a molecular weight of 305.28 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-3-fluorobenzonitrile is sourced from PubChem (CID 115508494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).