5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile

C14H14N2S — CID 115675383

IUPAC5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile
SMILESCc1ccc(CNCc2ccc(C#N)s2)cc1
InChIInChI=1S/C14H14N2S/c1-11-2-4-12(5-3-11)9-16-10-14-7-6-13(8-15)17-14/h2-7,16H,9-10H2,1H3
InChIKeyLOJYJRFWAAPEPE-UHFFFAOYSA-N
MW242.35 g/mol
LogP3.22
Rot. Bonds4

About 5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile

5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile (PubChem CID 115675383) has the molecular formula C14H14N2S and a molecular weight of 242.35 g/mol. Its IUPAC name is 5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile
PubChem CID115675383
Molecular FormulaC14H14N2S
Molecular Weight242.35 g/mol
Exact Mass242.09
IUPAC Name5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile
SMILESCc1ccc(CNCc2ccc(C#N)s2)cc1
InChIInChI=1S/C14H14N2S/c1-11-2-4-12(5-3-11)9-16-10-14-7-6-13(8-15)17-14/h2-7,16H,9-10H2,1H3
InChIKeyLOJYJRFWAAPEPE-UHFFFAOYSA-N
XLogP3.22
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile (CID 115675383) is 5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile is Cc1ccc(CNCc2ccc(C#N)s2)cc1.
What is the InChIKey of 5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile?
The InChIKey is LOJYJRFWAAPEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S/c1-11-2-4-12(5-3-11)9-16-10-14-7-6-13(8-15)17-14/h2-7,16H,9-10H2,1H3.
What are the key properties of 5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile?
5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile has a molecular weight of 242.35 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).