3-methyl-4-[methyl(thiophen-3-ylmethyl)amino]benzonitrile

C14H14N2S — CID 54934515

IUPAC3-methyl-4-[methyl(thiophen-3-ylmethyl)amino]benzonitrile
SMILESCc1cc(C#N)ccc1N(C)Cc1ccsc1
InChIInChI=1S/C14H14N2S/c1-11-7-12(8-15)3-4-14(11)16(2)9-13-5-6-17-10-13/h3-7,10H,9H2,1-2H3
InChIKeyUAAKURJYNKOMBI-UHFFFAOYSA-N
MW242.35 g/mol
LogP3.56
Rot. Bonds3

About 3-methyl-4-[methyl(thiophen-3-ylmethyl)amino]benzonitrile

3-methyl-4-[methyl(thiophen-3-ylmethyl)amino]benzonitrile (PubChem CID 54934515) has the molecular formula C14H14N2S and a molecular weight of 242.35 g/mol. Its IUPAC name is 3-methyl-4-[methyl(thiophen-3-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[methyl(thiophen-3-ylmethyl)amino]benzonitrile
PubChem CID54934515
Molecular FormulaC14H14N2S
Molecular Weight242.35 g/mol
Exact Mass242.09
IUPAC Name3-methyl-4-[methyl(thiophen-3-ylmethyl)amino]benzonitrile
SMILESCc1cc(C#N)ccc1N(C)Cc1ccsc1
InChIInChI=1S/C14H14N2S/c1-11-7-12(8-15)3-4-14(11)16(2)9-13-5-6-17-10-13/h3-7,10H,9H2,1-2H3
InChIKeyUAAKURJYNKOMBI-UHFFFAOYSA-N
XLogP3.56
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[methyl(thiophen-3-ylmethyl)amino]benzonitrile?
The IUPAC name of 3-methyl-4-[methyl(thiophen-3-ylmethyl)amino]benzonitrile (CID 54934515) is 3-methyl-4-[methyl(thiophen-3-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 3-methyl-4-[methyl(thiophen-3-ylmethyl)amino]benzonitrile?
The canonical SMILES for 3-methyl-4-[methyl(thiophen-3-ylmethyl)amino]benzonitrile is Cc1cc(C#N)ccc1N(C)Cc1ccsc1.
What is the InChIKey of 3-methyl-4-[methyl(thiophen-3-ylmethyl)amino]benzonitrile?
The InChIKey is UAAKURJYNKOMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S/c1-11-7-12(8-15)3-4-14(11)16(2)9-13-5-6-17-10-13/h3-7,10H,9H2,1-2H3.
What are the key properties of 3-methyl-4-[methyl(thiophen-3-ylmethyl)amino]benzonitrile?
3-methyl-4-[methyl(thiophen-3-ylmethyl)amino]benzonitrile has a molecular weight of 242.35 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[methyl(thiophen-3-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 54934515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).