5-[(2-propan-2-ylanilino)methyl]thiophene-3-carbonitrile

C15H16N2S — CID 79605584

IUPAC5-[(2-propan-2-ylanilino)methyl]thiophene-3-carbonitrile
SMILESCC(C)c1ccccc1NCc1cc(C#N)cs1
InChIInChI=1S/C15H16N2S/c1-11(2)14-5-3-4-6-15(14)17-9-13-7-12(8-16)10-18-13/h3-7,10-11,17H,9H2,1-2H3
InChIKeyHGIYJTYKTWGDMD-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.36
Rot. Bonds4

About 5-[(2-propan-2-ylanilino)methyl]thiophene-3-carbonitrile

5-[(2-propan-2-ylanilino)methyl]thiophene-3-carbonitrile (PubChem CID 79605584) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 5-[(2-propan-2-ylanilino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-propan-2-ylanilino)methyl]thiophene-3-carbonitrile
PubChem CID79605584
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name5-[(2-propan-2-ylanilino)methyl]thiophene-3-carbonitrile
SMILESCC(C)c1ccccc1NCc1cc(C#N)cs1
InChIInChI=1S/C15H16N2S/c1-11(2)14-5-3-4-6-15(14)17-9-13-7-12(8-16)10-18-13/h3-7,10-11,17H,9H2,1-2H3
InChIKeyHGIYJTYKTWGDMD-UHFFFAOYSA-N
XLogP4.36
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 ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile
CID 79614263
5-[[2-(methoxymethyl)anilino]methyl]thiophene-3-carbonitrile
CID 79613833
5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carbonitrile
CID 107803270
2-[(4-cyanothiophen-2-yl)methylamino]-N-methylbenzenesulfonamide
CID 79614705
5-[[(2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile
CID 79614650
5-[(2,3-dichloroanilino)methyl]thiophene-3-carbonitrile
CID 79614072
5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-3-carbonitrile
CID 81380013
5-[[1-(2-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79545419
5-[[2-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]thiophene-3-carbonitrile
CID 79611378
5-[(2-piperidin-1-ylanilino)methyl]thiophene-3-carbonitrile
CID 79610426
5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 114003380
5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile
CID 79613761

Frequently Asked Questions

What is the IUPAC name of 5-[(2-propan-2-ylanilino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(2-propan-2-ylanilino)methyl]thiophene-3-carbonitrile (CID 79605584) is 5-[(2-propan-2-ylanilino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(2-propan-2-ylanilino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(2-propan-2-ylanilino)methyl]thiophene-3-carbonitrile is CC(C)c1ccccc1NCc1cc(C#N)cs1.
What is the InChIKey of 5-[(2-propan-2-ylanilino)methyl]thiophene-3-carbonitrile?
The InChIKey is HGIYJTYKTWGDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c1-11(2)14-5-3-4-6-15(14)17-9-13-7-12(8-16)10-18-13/h3-7,10-11,17H,9H2,1-2H3.
What are the key properties of 5-[(2-propan-2-ylanilino)methyl]thiophene-3-carbonitrile?
5-[(2-propan-2-ylanilino)methyl]thiophene-3-carbonitrile has a molecular weight of 256.37 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-propan-2-ylanilino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79605584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).