3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentanenitrile

C13H18N2S — CID 62842678

IUPAC3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentanenitrile
SMILESCCC(CC#N)NC1CCCc2sccc21
InChIInChI=1S/C13H18N2S/c1-2-10(6-8-14)15-12-4-3-5-13-11(12)7-9-16-13/h7,9-10,12,15H,2-6H2,1H3
InChIKeyJEIFJBSSDGFJAC-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.41
Rot. Bonds4

About 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentanenitrile

3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentanenitrile (PubChem CID 62842678) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentanenitrile.

Molecular Properties

Compound Name3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentanenitrile
PubChem CID62842678
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentanenitrile
SMILESCCC(CC#N)NC1CCCc2sccc21
InChIInChI=1S/C13H18N2S/c1-2-10(6-8-14)15-12-4-3-5-13-11(12)7-9-16-13/h7,9-10,12,15H,2-6H2,1H3
InChIKeyJEIFJBSSDGFJAC-UHFFFAOYSA-N
XLogP3.41
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentanenitrile?
The IUPAC name of 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentanenitrile (CID 62842678) is 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentanenitrile.
What is the SMILES notation for 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentanenitrile?
The canonical SMILES for 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentanenitrile is CCC(CC#N)NC1CCCc2sccc21.
What is the InChIKey of 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentanenitrile?
The InChIKey is JEIFJBSSDGFJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-2-10(6-8-14)15-12-4-3-5-13-11(12)7-9-16-13/h7,9-10,12,15H,2-6H2,1H3.
What are the key properties of 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentanenitrile?
3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentanenitrile has a molecular weight of 234.37 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentanenitrile is sourced from PubChem (CID 62842678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).