5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carbonitrile

C14H11N3S — CID 107803270

IUPAC5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carbonitrile
SMILESCc1cccc(NCc2cc(C#N)cs2)c1C#N
InChIInChI=1S/C14H11N3S/c1-10-3-2-4-14(13(10)7-16)17-8-12-5-11(6-15)9-18-12/h2-5,9,17H,8H2,1H3
InChIKeyLCBLPTFQYOMUQG-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.41
Rot. Bonds3

About 5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carbonitrile

5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carbonitrile (PubChem CID 107803270) has the molecular formula C14H11N3S and a molecular weight of 253.33 g/mol. Its IUPAC name is 5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carbonitrile
PubChem CID107803270
Molecular FormulaC14H11N3S
Molecular Weight253.33 g/mol
Exact Mass253.07
IUPAC Name5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carbonitrile
SMILESCc1cccc(NCc2cc(C#N)cs2)c1C#N
InChIInChI=1S/C14H11N3S/c1-10-3-2-4-14(13(10)7-16)17-8-12-5-11(6-15)9-18-12/h2-5,9,17H,8H2,1H3
InChIKeyLCBLPTFQYOMUQG-UHFFFAOYSA-N
XLogP3.41
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carboxylic acid
CID 107803006
5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile
CID 79613761
5-[[(2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile
CID 79614650
5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile
CID 79614263
5-[(2,3-dichloroanilino)methyl]thiophene-3-carbonitrile
CID 79614072
5-[(2-propan-2-ylanilino)methyl]thiophene-3-carbonitrile
CID 79605584
5-[[(3-methyl-2-pyridinyl)amino]methyl]thiophene-3-carbonitrile
CID 115735493
5-[[2-(methoxymethyl)anilino]methyl]thiophene-3-carbonitrile
CID 79613833
5-[(3-methoxy-2,4-dimethylanilino)methyl]thiophene-3-carbonitrile
CID 79613514
2-[(4-cyanothiophen-2-yl)methylamino]-N-methylbenzenesulfonamide
CID 79614705
2-methyl-6-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 107803442
5-[(2-methoxy-4-methylanilino)methyl]thiophene-3-carbonitrile
CID 79614375

Frequently Asked Questions

What is the IUPAC name of 5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carbonitrile (CID 107803270) is 5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carbonitrile is Cc1cccc(NCc2cc(C#N)cs2)c1C#N.
What is the InChIKey of 5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carbonitrile?
The InChIKey is LCBLPTFQYOMUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3S/c1-10-3-2-4-14(13(10)7-16)17-8-12-5-11(6-15)9-18-12/h2-5,9,17H,8H2,1H3.
What are the key properties of 5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carbonitrile?
5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carbonitrile has a molecular weight of 253.33 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 107803270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).