2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C13H18N2S — CID 616417

IUPAC2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCC(C)(C)C1CCc2c(sc(N)c2C#N)C1
InChIInChI=1S/C13H18N2S/c1-13(2,3)8-4-5-9-10(7-14)12(15)16-11(9)6-8/h8H,4-6,15H2,1-3H3
InChIKeyQDIYAWBTKKYATE-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.35
Rot. Bonds

About 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 616417) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID616417
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCC(C)(C)C1CCc2c(sc(N)c2C#N)C1
InChIInChI=1S/C13H18N2S/c1-13(2,3)8-4-5-9-10(7-14)12(15)16-11(9)6-8/h8H,4-6,15H2,1-3H3
InChIKeyQDIYAWBTKKYATE-UHFFFAOYSA-N
XLogP3.35
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 616417) is 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CC(C)(C)C1CCc2c(sc(N)c2C#N)C1.
What is the InChIKey of 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is QDIYAWBTKKYATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-13(2,3)8-4-5-9-10(7-14)12(15)16-11(9)6-8/h8H,4-6,15H2,1-3H3.
What are the key properties of 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 234.37 g/mol, XLogP of 3.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 616417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).