2-sulfanylidene-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-5-carbonitrile

C9H4F3N3S — CID 134459881

IUPAC2-sulfanylidene-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-5-carbonitrile
SMILESN#Cc1cc2[nH]c(=S)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C9H4F3N3S/c10-9(11,12)5-2-7-6(1-4(5)3-13)14-8(16)15-7/h1-2H,(H2,14,15,16)
InChIKeyFEDBMCGEIUEKNT-UHFFFAOYSA-N
MW243.21 g/mol
LogP3.12
Rot. Bonds

About 2-sulfanylidene-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-5-carbonitrile

2-sulfanylidene-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-5-carbonitrile (PubChem CID 134459881) has the molecular formula C9H4F3N3S and a molecular weight of 243.21 g/mol. Its IUPAC name is 2-sulfanylidene-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-sulfanylidene-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-5-carbonitrile
PubChem CID134459881
Molecular FormulaC9H4F3N3S
Molecular Weight243.21 g/mol
Exact Mass243.01
IUPAC Name2-sulfanylidene-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-5-carbonitrile
SMILESN#Cc1cc2[nH]c(=S)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C9H4F3N3S/c10-9(11,12)5-2-7-6(1-4(5)3-13)14-8(16)15-7/h1-2H,(H2,14,15,16)
InChIKeyFEDBMCGEIUEKNT-UHFFFAOYSA-N
XLogP3.12
TPSA55.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-5-sulfanyl-2-(trifluoromethyl)benzonitrile
CID 170995745
4-bromo-2,5-bis(trifluoromethyl)benzonitrile
CID 119007564
2-prop-1-en-2-yl-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile
CID 16752310
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-(difluoromethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 119011408
4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 118997715
4-methoxy-2,5-bis(trifluoromethyl)benzonitrile
CID 119008587
4-amino-5-chloro-2-(trifluoromethyl)benzonitrile
CID 16756856
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 134618135
4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 162523439
2-(2-hydroxypropan-2-yl)-3-phenylsulfanyl-6-(trifluoromethyl)-1H-indole-5-carbonitrile
CID 71056990
ethane;2-methyl-5-(trifluoromethyl)pyridine-4-carbonitrile
CID 142280419

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-5-carbonitrile?
The IUPAC name of 2-sulfanylidene-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-5-carbonitrile (CID 134459881) is 2-sulfanylidene-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-sulfanylidene-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-5-carbonitrile?
The canonical SMILES for 2-sulfanylidene-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-5-carbonitrile is N#Cc1cc2[nH]c(=S)[nH]c2cc1C(F)(F)F.
What is the InChIKey of 2-sulfanylidene-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-5-carbonitrile?
The InChIKey is FEDBMCGEIUEKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3N3S/c10-9(11,12)5-2-7-6(1-4(5)3-13)14-8(16)15-7/h1-2H,(H2,14,15,16).
What are the key properties of 2-sulfanylidene-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-5-carbonitrile?
2-sulfanylidene-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-5-carbonitrile has a molecular weight of 243.21 g/mol, XLogP of 3.12, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-5-carbonitrile is sourced from PubChem (CID 134459881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).