1-(2-phenoxyethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

C16H13N3OS — CID 104718301

IUPAC1-(2-phenoxyethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1[nH]c(=S)n2CCOc1ccccc1
InChIInChI=1S/C16H13N3OS/c17-11-12-5-4-8-14-15(12)18-16(21)19(14)9-10-20-13-6-2-1-3-7-13/h1-8H,9-10H2,(H,18,21)
InChIKeyAZAJANDDRCVQHX-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.65
Rot. Bonds4

About 1-(2-phenoxyethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

1-(2-phenoxyethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (PubChem CID 104718301) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 1-(2-phenoxyethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2-phenoxyethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
PubChem CID104718301
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name1-(2-phenoxyethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1[nH]c(=S)n2CCOc1ccccc1
InChIInChI=1S/C16H13N3OS/c17-11-12-5-4-8-14-15(12)18-16(21)19(14)9-10-20-13-6-2-1-3-7-13/h1-8H,9-10H2,(H,18,21)
InChIKeyAZAJANDDRCVQHX-UHFFFAOYSA-N
XLogP3.65
TPSA53.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.65
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

1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718057
1-[2-[di(propan-2-yl)amino]ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718060
1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718403
2-sulfanylidene-1-(2,3,3-trimethylbutyl)-3H-benzimidazole-4-carbonitrile
CID 104718546
1-(cyclohexylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718186
1-[[1-(dimethylamino)cyclopentyl]methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718544
1-[(1,4-dimethylpiperidin-4-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 107164593
3-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
CID 104718568
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718324
1-(oxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718299
1-[(3-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718369
4-[2-(6-amino-8-sulfanylidene-7H-purin-9-yl)ethoxy]benzonitrile
CID 170551571

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenoxyethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The IUPAC name of 1-(2-phenoxyethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (CID 104718301) is 1-(2-phenoxyethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(2-phenoxyethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(2-phenoxyethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is N#Cc1cccc2c1[nH]c(=S)n2CCOc1ccccc1.
What is the InChIKey of 1-(2-phenoxyethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The InChIKey is AZAJANDDRCVQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c17-11-12-5-4-8-14-15(12)18-16(21)19(14)9-10-20-13-6-2-1-3-7-13/h1-8H,9-10H2,(H,18,21).
What are the key properties of 1-(2-phenoxyethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
1-(2-phenoxyethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile has a molecular weight of 295.37 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenoxyethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 104718301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).