3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

C16H12FN3S — CID 104714149

IUPAC3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(=S)n(CCc3ccc(F)cc3)c2c1
InChIInChI=1S/C16H12FN3S/c17-13-4-1-11(2-5-13)7-8-20-15-9-12(10-18)3-6-14(15)19-16(20)21/h1-6,9H,7-8H2,(H,19,21)
InChIKeyLJWBEWCSCXBHKA-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.95
Rot. Bonds3

About 3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (PubChem CID 104714149) has the molecular formula C16H12FN3S and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
PubChem CID104714149
Molecular FormulaC16H12FN3S
Molecular Weight297.36 g/mol
Exact Mass297.07
IUPAC Name3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(=S)n(CCc3ccc(F)cc3)c2c1
InChIInChI=1S/C16H12FN3S/c17-13-4-1-11(2-5-13)7-8-20-15-9-12(10-18)3-6-14(15)19-16(20)21/h1-6,9H,7-8H2,(H,19,21)
InChIKeyLJWBEWCSCXBHKA-UHFFFAOYSA-N
XLogP3.95
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.95
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

5-chloro-3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 115469791
2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-5-carbonitrile
CID 104714600
2-sulfanylidene-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carbonitrile
CID 113444487
3-[2-(5-bromothiophen-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106034852
3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106900293
3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714223
3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106419408
3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714489
2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)ethylurea
CID 104714624
2-sulfanylidene-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-5-carbonitrile
CID 104714651
3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 114516221
3-(3,5-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714240

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (CID 104714149) is 3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is N#Cc1ccc2[nH]c(=S)n(CCc3ccc(F)cc3)c2c1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The InChIKey is LJWBEWCSCXBHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3S/c17-13-4-1-11(2-5-13)7-8-20-15-9-12(10-18)3-6-14(15)19-16(20)21/h1-6,9H,7-8H2,(H,19,21).
What are the key properties of 3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile has a molecular weight of 297.36 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).