1-tert-butyl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile

C17H17N3S — CID 65039997

IUPAC1-tert-butyl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile
SMILESCC(C)(C)n1c(Cc2cccs2)nc2cc(C#N)ccc21
InChIInChI=1S/C17H17N3S/c1-17(2,3)20-15-7-6-12(11-18)9-14(15)19-16(20)10-13-5-4-8-21-13/h4-9H,10H2,1-3H3
InChIKeyCWWIAMPEXDECBN-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.32
Rot. Bonds2

About 1-tert-butyl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile

1-tert-butyl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile (PubChem CID 65039997) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-tert-butyl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile
PubChem CID65039997
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name1-tert-butyl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile
SMILESCC(C)(C)n1c(Cc2cccs2)nc2cc(C#N)ccc21
InChIInChI=1S/C17H17N3S/c1-17(2,3)20-15-7-6-12(11-18)9-14(15)19-16(20)10-13-5-4-8-21-13/h4-9H,10H2,1-3H3
InChIKeyCWWIAMPEXDECBN-UHFFFAOYSA-N
XLogP4.32
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 1-tert-butyl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile (CID 65039997) is 1-tert-butyl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-tert-butyl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 1-tert-butyl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile is CC(C)(C)n1c(Cc2cccs2)nc2cc(C#N)ccc21.
What is the InChIKey of 1-tert-butyl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile?
The InChIKey is CWWIAMPEXDECBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-17(2,3)20-15-7-6-12(11-18)9-14(15)19-16(20)10-13-5-4-8-21-13/h4-9H,10H2,1-3H3.
What are the key properties of 1-tert-butyl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile?
1-tert-butyl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile has a molecular weight of 295.41 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 65039997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).