1-tert-butyl-2-(thiolan-3-yl)benzimidazole-5-carbonitrile

C16H19N3S — CID 65040611

IUPAC1-tert-butyl-2-(thiolan-3-yl)benzimidazole-5-carbonitrile
SMILESCC(C)(C)n1c(C2CCSC2)nc2cc(C#N)ccc21
InChIInChI=1S/C16H19N3S/c1-16(2,3)19-14-5-4-11(9-17)8-13(14)18-15(19)12-6-7-20-10-12/h4-5,8,12H,6-7,10H2,1-3H3
InChIKeyBJGJPNSXVLCGBF-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.88
Rot. Bonds1

About 1-tert-butyl-2-(thiolan-3-yl)benzimidazole-5-carbonitrile

1-tert-butyl-2-(thiolan-3-yl)benzimidazole-5-carbonitrile (PubChem CID 65040611) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 1-tert-butyl-2-(thiolan-3-yl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-2-(thiolan-3-yl)benzimidazole-5-carbonitrile
PubChem CID65040611
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name1-tert-butyl-2-(thiolan-3-yl)benzimidazole-5-carbonitrile
SMILESCC(C)(C)n1c(C2CCSC2)nc2cc(C#N)ccc21
InChIInChI=1S/C16H19N3S/c1-16(2,3)19-14-5-4-11(9-17)8-13(14)18-15(19)12-6-7-20-10-12/h4-5,8,12H,6-7,10H2,1-3H3
InChIKeyBJGJPNSXVLCGBF-UHFFFAOYSA-N
XLogP3.88
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.88
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-(thiolan-3-yl)benzimidazole-5-carbonitrile?
The IUPAC name of 1-tert-butyl-2-(thiolan-3-yl)benzimidazole-5-carbonitrile (CID 65040611) is 1-tert-butyl-2-(thiolan-3-yl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-tert-butyl-2-(thiolan-3-yl)benzimidazole-5-carbonitrile?
The canonical SMILES for 1-tert-butyl-2-(thiolan-3-yl)benzimidazole-5-carbonitrile is CC(C)(C)n1c(C2CCSC2)nc2cc(C#N)ccc21.
What is the InChIKey of 1-tert-butyl-2-(thiolan-3-yl)benzimidazole-5-carbonitrile?
The InChIKey is BJGJPNSXVLCGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-16(2,3)19-14-5-4-11(9-17)8-13(14)18-15(19)12-6-7-20-10-12/h4-5,8,12H,6-7,10H2,1-3H3.
What are the key properties of 1-tert-butyl-2-(thiolan-3-yl)benzimidazole-5-carbonitrile?
1-tert-butyl-2-(thiolan-3-yl)benzimidazole-5-carbonitrile has a molecular weight of 285.42 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(thiolan-3-yl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 65040611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).