1-(2-methylpropyl)-2-(thiophen-3-ylmethyl)benzimidazole-5-carbonitrile

C17H17N3S — CID 65040709

IUPAC1-(2-methylpropyl)-2-(thiophen-3-ylmethyl)benzimidazole-5-carbonitrile
SMILESCC(C)Cn1c(Cc2ccsc2)nc2cc(C#N)ccc21
InChIInChI=1S/C17H17N3S/c1-12(2)10-20-16-4-3-13(9-18)7-15(16)19-17(20)8-14-5-6-21-11-14/h3-7,11-12H,8,10H2,1-2H3
InChIKeyHOCIWSUEYHSOSN-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.22
Rot. Bonds4

About 1-(2-methylpropyl)-2-(thiophen-3-ylmethyl)benzimidazole-5-carbonitrile

1-(2-methylpropyl)-2-(thiophen-3-ylmethyl)benzimidazole-5-carbonitrile (PubChem CID 65040709) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-(2-methylpropyl)-2-(thiophen-3-ylmethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-(2-methylpropyl)-2-(thiophen-3-ylmethyl)benzimidazole-5-carbonitrile
PubChem CID65040709
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name1-(2-methylpropyl)-2-(thiophen-3-ylmethyl)benzimidazole-5-carbonitrile
SMILESCC(C)Cn1c(Cc2ccsc2)nc2cc(C#N)ccc21
InChIInChI=1S/C17H17N3S/c1-12(2)10-20-16-4-3-13(9-18)7-15(16)19-17(20)8-14-5-6-21-11-14/h3-7,11-12H,8,10H2,1-2H3
InChIKeyHOCIWSUEYHSOSN-UHFFFAOYSA-N
XLogP4.22
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile
CID 65040473
1,2-bis(2-methylpropyl)benzimidazole-5-carbonitrile
CID 65040568
1-(2-methylpropyl)-2-(propoxymethyl)benzimidazole-5-carbonitrile
CID 107941814
1-(2-methylpropyl)-2-(oxolan-2-ylmethyl)benzimidazole-5-carbonitrile
CID 65159654
2-(chloromethyl)-3-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carbonitrile
CID 104715554
2-(2,2-dimethylcyclopropyl)-1-(2-methylpropyl)benzimidazole-5-carbonitrile
CID 107003451
2-(1-hydroxy-2-methylpropan-2-yl)-1-(2-methylpropyl)benzimidazole-5-carbonitrile
CID 65040523
1-(2-methylpropyl)-2-(4-methyl-1,3-thiazol-5-yl)benzimidazole-5-carbonitrile
CID 65040190
2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carbonitrile
CID 68764810
1-(2-methylpropyl)-2-(thiolan-3-yl)benzimidazole-5-carbonitrile
CID 65040284
[1-methyl-2-(thiophen-3-ylmethyl)benzimidazol-5-yl]methanamine
CID 65040340
2-(2-bromofuran-3-yl)-1-(2-methylpropyl)benzimidazole-5-carbonitrile
CID 106856277

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-2-(thiophen-3-ylmethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 1-(2-methylpropyl)-2-(thiophen-3-ylmethyl)benzimidazole-5-carbonitrile (CID 65040709) is 1-(2-methylpropyl)-2-(thiophen-3-ylmethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-(2-methylpropyl)-2-(thiophen-3-ylmethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 1-(2-methylpropyl)-2-(thiophen-3-ylmethyl)benzimidazole-5-carbonitrile is CC(C)Cn1c(Cc2ccsc2)nc2cc(C#N)ccc21.
What is the InChIKey of 1-(2-methylpropyl)-2-(thiophen-3-ylmethyl)benzimidazole-5-carbonitrile?
The InChIKey is HOCIWSUEYHSOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-12(2)10-20-16-4-3-13(9-18)7-15(16)19-17(20)8-14-5-6-21-11-14/h3-7,11-12H,8,10H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-2-(thiophen-3-ylmethyl)benzimidazole-5-carbonitrile?
1-(2-methylpropyl)-2-(thiophen-3-ylmethyl)benzimidazole-5-carbonitrile has a molecular weight of 295.41 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-2-(thiophen-3-ylmethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 65040709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).