5-[1-(1-methylsulfanylbutan-2-ylamino)ethyl]thiophene-2-carbonitrile

C12H18N2S2 — CID 115903739

IUPAC5-[1-(1-methylsulfanylbutan-2-ylamino)ethyl]thiophene-2-carbonitrile
SMILESCCC(CSC)NC(C)c1ccc(C#N)s1
InChIInChI=1S/C12H18N2S2/c1-4-10(8-15-3)14-9(2)12-6-5-11(7-13)16-12/h5-6,9-10,14H,4,8H2,1-3H3
InChIKeyPFUMRSZIVTYXAR-UHFFFAOYSA-N
MW254.42 g/mol
LogP3.41
Rot. Bonds6

About 5-[1-(1-methylsulfanylbutan-2-ylamino)ethyl]thiophene-2-carbonitrile

5-[1-(1-methylsulfanylbutan-2-ylamino)ethyl]thiophene-2-carbonitrile (PubChem CID 115903739) has the molecular formula C12H18N2S2 and a molecular weight of 254.42 g/mol. Its IUPAC name is 5-[1-(1-methylsulfanylbutan-2-ylamino)ethyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[1-(1-methylsulfanylbutan-2-ylamino)ethyl]thiophene-2-carbonitrile
PubChem CID115903739
Molecular FormulaC12H18N2S2
Molecular Weight254.42 g/mol
Exact Mass254.09
IUPAC Name5-[1-(1-methylsulfanylbutan-2-ylamino)ethyl]thiophene-2-carbonitrile
SMILESCCC(CSC)NC(C)c1ccc(C#N)s1
InChIInChI=1S/C12H18N2S2/c1-4-10(8-15-3)14-9(2)12-6-5-11(7-13)16-12/h5-6,9-10,14H,4,8H2,1-3H3
InChIKeyPFUMRSZIVTYXAR-UHFFFAOYSA-N
XLogP3.41
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methylsulfanyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-2-amine
CID 115901716
5-[1-(4-methoxybutan-2-ylamino)ethyl]thiophene-2-carbonitrile
CID 115869663
5-[1-(2-methylpropylamino)ethyl]thiophene-2-carbonitrile
CID 115869616
5-propan-2-ylthiophene-2-carbonitrile
CID 59218723
3-[1-(1-methylsulfanylbutan-2-ylamino)ethyl]benzonitrile
CID 113352271
5-[1-(2-hydroxyethylamino)ethyl]thiophene-2-carbonitrile
CID 115905377
1-methylsulfanyl-N-[1-(1,3-thiazol-5-yl)ethyl]butan-2-amine
CID 115901615
N-[1-(4-chlorophenyl)ethyl]-1-methylsulfanylbutan-2-amine
CID 115899225
5-[1-(2-cyclopropylpropylamino)ethyl]thiophene-2-carbonitrile
CID 115903591
5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]thiophene-2-carbonitrile
CID 115675506
N-[1-(5-bromothiophen-2-yl)ethyl]-1-methylsulfanylpropan-2-amine
CID 115721712
5-[1-[(1-methylcyclobutyl)amino]ethyl]thiophene-2-carbonitrile
CID 115929677

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-methylsulfanylbutan-2-ylamino)ethyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[1-(1-methylsulfanylbutan-2-ylamino)ethyl]thiophene-2-carbonitrile (CID 115903739) is 5-[1-(1-methylsulfanylbutan-2-ylamino)ethyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[1-(1-methylsulfanylbutan-2-ylamino)ethyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[1-(1-methylsulfanylbutan-2-ylamino)ethyl]thiophene-2-carbonitrile is CCC(CSC)NC(C)c1ccc(C#N)s1.
What is the InChIKey of 5-[1-(1-methylsulfanylbutan-2-ylamino)ethyl]thiophene-2-carbonitrile?
The InChIKey is PFUMRSZIVTYXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S2/c1-4-10(8-15-3)14-9(2)12-6-5-11(7-13)16-12/h5-6,9-10,14H,4,8H2,1-3H3.
What are the key properties of 5-[1-(1-methylsulfanylbutan-2-ylamino)ethyl]thiophene-2-carbonitrile?
5-[1-(1-methylsulfanylbutan-2-ylamino)ethyl]thiophene-2-carbonitrile has a molecular weight of 254.42 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-methylsulfanylbutan-2-ylamino)ethyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115903739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).