4-[(4,5-dimethylthiophen-2-yl)methylamino]benzonitrile

C14H14N2S — CID 65243959

IUPAC4-[(4,5-dimethylthiophen-2-yl)methylamino]benzonitrile
SMILESCc1cc(CNc2ccc(C#N)cc2)sc1C
InChIInChI=1S/C14H14N2S/c1-10-7-14(17-11(10)2)9-16-13-5-3-12(8-15)4-6-13/h3-7,16H,9H2,1-2H3
InChIKeyIRBLZMICJYDFRO-UHFFFAOYSA-N
MW242.35 g/mol
LogP3.85
Rot. Bonds3

About 4-[(4,5-dimethylthiophen-2-yl)methylamino]benzonitrile

4-[(4,5-dimethylthiophen-2-yl)methylamino]benzonitrile (PubChem CID 65243959) has the molecular formula C14H14N2S and a molecular weight of 242.35 g/mol. Its IUPAC name is 4-[(4,5-dimethylthiophen-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(4,5-dimethylthiophen-2-yl)methylamino]benzonitrile
PubChem CID65243959
Molecular FormulaC14H14N2S
Molecular Weight242.35 g/mol
Exact Mass242.09
IUPAC Name4-[(4,5-dimethylthiophen-2-yl)methylamino]benzonitrile
SMILESCc1cc(CNc2ccc(C#N)cc2)sc1C
InChIInChI=1S/C14H14N2S/c1-10-7-14(17-11(10)2)9-16-13-5-3-12(8-15)4-6-13/h3-7,16H,9H2,1-2H3
InChIKeyIRBLZMICJYDFRO-UHFFFAOYSA-N
XLogP3.85
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-3-carbonitrile
CID 65243809
4-cyano-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide
CID 65243956
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168579564
4-[(4-amino-3-methylanilino)methyl]benzonitrile
CID 62268769
4-[(2-cyclopropyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 75440277
5-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 113320967
N-[(4,5-dimethylthiophen-2-yl)methyl]-4,6-dimethylpyrimidin-2-amine
CID 65245675
4-[(3-iodo-4-methylanilino)methyl]benzonitrile
CID 43230322
3-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylbenzene-1,3-diamine
CID 65246174
2-N-[(4,5-dimethylthiophen-2-yl)methyl]benzene-1,2-diamine
CID 65246171
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline
CID 65245480
N-[(4-cyanophenyl)methyl]-4,5-dimethylthiophene-2-carboxamide
CID 60736885

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethylthiophen-2-yl)methylamino]benzonitrile?
The IUPAC name of 4-[(4,5-dimethylthiophen-2-yl)methylamino]benzonitrile (CID 65243959) is 4-[(4,5-dimethylthiophen-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-[(4,5-dimethylthiophen-2-yl)methylamino]benzonitrile?
The canonical SMILES for 4-[(4,5-dimethylthiophen-2-yl)methylamino]benzonitrile is Cc1cc(CNc2ccc(C#N)cc2)sc1C.
What is the InChIKey of 4-[(4,5-dimethylthiophen-2-yl)methylamino]benzonitrile?
The InChIKey is IRBLZMICJYDFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S/c1-10-7-14(17-11(10)2)9-16-13-5-3-12(8-15)4-6-13/h3-7,16H,9H2,1-2H3.
What are the key properties of 4-[(4,5-dimethylthiophen-2-yl)methylamino]benzonitrile?
4-[(4,5-dimethylthiophen-2-yl)methylamino]benzonitrile has a molecular weight of 242.35 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethylthiophen-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 65243959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).