2-(dibutylamino)-4-phenylthiophene-3-carbonitrile

C19H24N2S — CID 70183714

IUPAC2-(dibutylamino)-4-phenylthiophene-3-carbonitrile
SMILESCCCCN(CCCC)c1scc(-c2ccccc2)c1C#N
InChIInChI=1S/C19H24N2S/c1-3-5-12-21(13-6-4-2)19-17(14-20)18(15-22-19)16-10-8-7-9-11-16/h7-11,15H,3-6,12-13H2,1-2H3
InChIKeyKOCHEOMNDYPSET-UHFFFAOYSA-N
MW312.48 g/mol
LogP5.69
Rot. Bonds8

About 2-(dibutylamino)-4-phenylthiophene-3-carbonitrile

2-(dibutylamino)-4-phenylthiophene-3-carbonitrile (PubChem CID 70183714) has the molecular formula C19H24N2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 2-(dibutylamino)-4-phenylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(dibutylamino)-4-phenylthiophene-3-carbonitrile
PubChem CID70183714
Molecular FormulaC19H24N2S
Molecular Weight312.48 g/mol
Exact Mass312.17
IUPAC Name2-(dibutylamino)-4-phenylthiophene-3-carbonitrile
SMILESCCCCN(CCCC)c1scc(-c2ccccc2)c1C#N
InChIInChI=1S/C19H24N2S/c1-3-5-12-21(13-6-4-2)19-17(14-20)18(15-22-19)16-10-8-7-9-11-16/h7-11,15H,3-6,12-13H2,1-2H3
InChIKeyKOCHEOMNDYPSET-UHFFFAOYSA-N
XLogP5.69
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.48
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(dibutylamino)-4-phenylthiophene-3-carbonitrile?
The IUPAC name of 2-(dibutylamino)-4-phenylthiophene-3-carbonitrile (CID 70183714) is 2-(dibutylamino)-4-phenylthiophene-3-carbonitrile.
What is the SMILES notation for 2-(dibutylamino)-4-phenylthiophene-3-carbonitrile?
The canonical SMILES for 2-(dibutylamino)-4-phenylthiophene-3-carbonitrile is CCCCN(CCCC)c1scc(-c2ccccc2)c1C#N.
What is the InChIKey of 2-(dibutylamino)-4-phenylthiophene-3-carbonitrile?
The InChIKey is KOCHEOMNDYPSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2S/c1-3-5-12-21(13-6-4-2)19-17(14-20)18(15-22-19)16-10-8-7-9-11-16/h7-11,15H,3-6,12-13H2,1-2H3.
What are the key properties of 2-(dibutylamino)-4-phenylthiophene-3-carbonitrile?
2-(dibutylamino)-4-phenylthiophene-3-carbonitrile has a molecular weight of 312.48 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylamino)-4-phenylthiophene-3-carbonitrile is sourced from PubChem (CID 70183714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).