3-amino-5-(2,4-dimethylphenyl)-4-propylthiophene-2-carbonitrile

C16H18N2S — CID 79413049

IUPAC3-amino-5-(2,4-dimethylphenyl)-4-propylthiophene-2-carbonitrile
SMILESCCCc1c(-c2ccc(C)cc2C)sc(C#N)c1N
InChIInChI=1S/C16H18N2S/c1-4-5-13-15(18)14(9-17)19-16(13)12-7-6-10(2)8-11(12)3/h6-8H,4-5,18H2,1-3H3
InChIKeyGMZTUVWSIOPKGD-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.44
Rot. Bonds3

About 3-amino-5-(2,4-dimethylphenyl)-4-propylthiophene-2-carbonitrile

3-amino-5-(2,4-dimethylphenyl)-4-propylthiophene-2-carbonitrile (PubChem CID 79413049) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-amino-5-(2,4-dimethylphenyl)-4-propylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(2,4-dimethylphenyl)-4-propylthiophene-2-carbonitrile
PubChem CID79413049
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name3-amino-5-(2,4-dimethylphenyl)-4-propylthiophene-2-carbonitrile
SMILESCCCc1c(-c2ccc(C)cc2C)sc(C#N)c1N
InChIInChI=1S/C16H18N2S/c1-4-5-13-15(18)14(9-17)19-16(13)12-7-6-10(2)8-11(12)3/h6-8H,4-5,18H2,1-3H3
InChIKeyGMZTUVWSIOPKGD-UHFFFAOYSA-N
XLogP4.44
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2,4-dimethylphenyl)-4-propylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-(2,4-dimethylphenyl)-4-propylthiophene-2-carbonitrile (CID 79413049) is 3-amino-5-(2,4-dimethylphenyl)-4-propylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-(2,4-dimethylphenyl)-4-propylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-(2,4-dimethylphenyl)-4-propylthiophene-2-carbonitrile is CCCc1c(-c2ccc(C)cc2C)sc(C#N)c1N.
What is the InChIKey of 3-amino-5-(2,4-dimethylphenyl)-4-propylthiophene-2-carbonitrile?
The InChIKey is GMZTUVWSIOPKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-4-5-13-15(18)14(9-17)19-16(13)12-7-6-10(2)8-11(12)3/h6-8H,4-5,18H2,1-3H3.
What are the key properties of 3-amino-5-(2,4-dimethylphenyl)-4-propylthiophene-2-carbonitrile?
3-amino-5-(2,4-dimethylphenyl)-4-propylthiophene-2-carbonitrile has a molecular weight of 270.40 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2,4-dimethylphenyl)-4-propylthiophene-2-carbonitrile is sourced from PubChem (CID 79413049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).