5-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]thiophene-2-carbonitrile

C15H16N2S — CID 104865144

IUPAC5-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]thiophene-2-carbonitrile
SMILESCc1ccccc1[C@H](C)NCc1ccc(C#N)s1
InChIInChI=1S/C15H16N2S/c1-11-5-3-4-6-15(11)12(2)17-10-14-8-7-13(9-16)18-14/h3-8,12,17H,10H2,1-2H3/t12-/m0/s1
InChIKeyWSORZKSBFCVGCI-LBPRGKRZSA-N
MW256.37 g/mol
LogP3.78
Rot. Bonds4

About 5-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]thiophene-2-carbonitrile

5-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]thiophene-2-carbonitrile (PubChem CID 104865144) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 5-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]thiophene-2-carbonitrile
PubChem CID104865144
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name5-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]thiophene-2-carbonitrile
SMILESCc1ccccc1[C@H](C)NCc1ccc(C#N)s1
InChIInChI=1S/C15H16N2S/c1-11-5-3-4-6-15(11)12(2)17-10-14-8-7-13(9-16)18-14/h3-8,12,17H,10H2,1-2H3/t12-/m0/s1
InChIKeyWSORZKSBFCVGCI-LBPRGKRZSA-N
XLogP3.78
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-2-carbonitrile
CID 113481612
(1S)-N-[(5-ethylthiophen-2-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 81375029
(1R)-N-[(5-chlorothiophen-2-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 28653095
5-[(1-cyanopropan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 104586907
4-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 28652871
2-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107935967
5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]thiophene-2-carbonitrile
CID 115675506
5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophene-2-carbonitrile
CID 113250098
5-[(3,3-dimethylbutan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675860
2-methyl-3-[1-(2-methylphenyl)ethylamino]propanenitrile
CID 60647997
5-[(heptan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675332
5-cyano-N-[1-(2-methylphenyl)ethyl]thiophene-2-sulfonamide
CID 106267712

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]thiophene-2-carbonitrile (CID 104865144) is 5-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]thiophene-2-carbonitrile is Cc1ccccc1[C@H](C)NCc1ccc(C#N)s1.
What is the InChIKey of 5-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]thiophene-2-carbonitrile?
The InChIKey is WSORZKSBFCVGCI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16N2S/c1-11-5-3-4-6-15(11)12(2)17-10-14-8-7-13(9-16)18-14/h3-8,12,17H,10H2,1-2H3/t12-/m0/s1.
What are the key properties of 5-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]thiophene-2-carbonitrile?
5-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]thiophene-2-carbonitrile has a molecular weight of 256.37 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 104865144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).