5-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]thiophene-2-carbonitrile

C13H20N2S2 — CID 103729248

IUPAC5-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]thiophene-2-carbonitrile
SMILESCCC(CC)(CNCc1ccc(C#N)s1)SC
InChIInChI=1S/C13H20N2S2/c1-4-13(5-2,16-3)10-15-9-12-7-6-11(8-14)17-12/h6-7,15H,4-5,9-10H2,1-3H3
InChIKeyJFSUNGHHINQQRD-UHFFFAOYSA-N
MW268.45 g/mol
LogP3.63
Rot. Bonds7

About 5-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]thiophene-2-carbonitrile

5-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]thiophene-2-carbonitrile (PubChem CID 103729248) has the molecular formula C13H20N2S2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 5-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]thiophene-2-carbonitrile
PubChem CID103729248
Molecular FormulaC13H20N2S2
Molecular Weight268.45 g/mol
Exact Mass268.11
IUPAC Name5-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]thiophene-2-carbonitrile
SMILESCCC(CC)(CNCc1ccc(C#N)s1)SC
InChIInChI=1S/C13H20N2S2/c1-4-13(5-2,16-3)10-15-9-12-7-6-11(8-14)17-12/h6-7,15H,4-5,9-10H2,1-3H3
InChIKeyJFSUNGHHINQQRD-UHFFFAOYSA-N
XLogP3.63
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(pentylamino)methyl]thiophene-2-carbonitrile
CID 115675351
5-[(2-hydroxypropylamino)methyl]thiophene-2-carbonitrile
CID 115675303
5-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]thiophene-2-carbonitrile
CID 115675892
5-[(2-ethoxyethylamino)methyl]thiophene-2-carbonitrile
CID 115675598
5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile
CID 115675383
5-[[(1-ethylcyclopropyl)methylamino]methyl]thiophene-2-carbonitrile
CID 103735569
5-[(2-ethylsulfinylethylamino)methyl]thiophene-2-carbonitrile
CID 115675853
5-(ethylaminomethyl)-N-(2-ethyl-2-methylsulfanylbutyl)thiophene-2-sulfonamide
CID 106092326
5-[(3-butoxypropylamino)methyl]thiophene-2-carbonitrile
CID 115675311
5-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carbonitrile
CID 115689771
5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile
CID 115675888
3-[(5-cyanothiophen-2-yl)methylamino]propanamide
CID 115919596

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]thiophene-2-carbonitrile (CID 103729248) is 5-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]thiophene-2-carbonitrile is CCC(CC)(CNCc1ccc(C#N)s1)SC.
What is the InChIKey of 5-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]thiophene-2-carbonitrile?
The InChIKey is JFSUNGHHINQQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S2/c1-4-13(5-2,16-3)10-15-9-12-7-6-11(8-14)17-12/h6-7,15H,4-5,9-10H2,1-3H3.
What are the key properties of 5-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]thiophene-2-carbonitrile?
5-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]thiophene-2-carbonitrile has a molecular weight of 268.45 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 103729248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).