3-(2-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

C16H13N3OS — CID 104714217

IUPAC3-(2-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCCOc1ccccc1-n1c(=S)[nH]c2ccc(C#N)cc21
InChIInChI=1S/C16H13N3OS/c1-2-20-15-6-4-3-5-13(15)19-14-9-11(10-17)7-8-12(14)18-16(19)21/h3-9H,2H2,1H3,(H,18,21)
InChIKeyUXLIBMABVVXFSA-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.96
Rot. Bonds3

About 3-(2-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

3-(2-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (PubChem CID 104714217) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
PubChem CID104714217
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name3-(2-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCCOc1ccccc1-n1c(=S)[nH]c2ccc(C#N)cc21
InChIInChI=1S/C16H13N3OS/c1-2-20-15-6-4-3-5-13(15)19-14-9-11(10-17)7-8-12(14)18-16(19)21/h3-9H,2H2,1H3,(H,18,21)
InChIKeyUXLIBMABVVXFSA-UHFFFAOYSA-N
XLogP3.96
TPSA53.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714196
3-(2-ethoxyphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66101910
3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714200
3-(2-ethoxyphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321671
2-amino-3-(2-ethoxyphenyl)benzimidazole-5-carbonitrile
CID 104714819
3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714223
3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714542
3-(2,6-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714221
7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione
CID 104836210
2-sulfanylidene-3-(2,3,5-trifluorophenyl)-1H-benzimidazole-5-carbonitrile
CID 104714454
3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 107636862
3-(3,5-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714240

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 3-(2-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (CID 104714217) is 3-(2-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-(2-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 3-(2-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is CCOc1ccccc1-n1c(=S)[nH]c2ccc(C#N)cc21.
What is the InChIKey of 3-(2-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The InChIKey is UXLIBMABVVXFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c1-2-20-15-6-4-3-5-13(15)19-14-9-11(10-17)7-8-12(14)18-16(19)21/h3-9H,2H2,1H3,(H,18,21).
What are the key properties of 3-(2-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
3-(2-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile has a molecular weight of 295.37 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).