3-(3-methylsulfanylanilino)pentanenitrile

C12H16N2S — CID 43175083

IUPAC3-(3-methylsulfanylanilino)pentanenitrile
SMILESCCC(CC#N)Nc1cccc(SC)c1
InChIInChI=1S/C12H16N2S/c1-3-10(7-8-13)14-11-5-4-6-12(9-11)15-2/h4-6,9-10,14H,3,7H2,1-2H3
InChIKeyAOKANNNLLXETJK-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.51
Rot. Bonds5

About 3-(3-methylsulfanylanilino)pentanenitrile

3-(3-methylsulfanylanilino)pentanenitrile (PubChem CID 43175083) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 3-(3-methylsulfanylanilino)pentanenitrile.

Molecular Properties

Compound Name3-(3-methylsulfanylanilino)pentanenitrile
PubChem CID43175083
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name3-(3-methylsulfanylanilino)pentanenitrile
SMILESCCC(CC#N)Nc1cccc(SC)c1
InChIInChI=1S/C12H16N2S/c1-3-10(7-8-13)14-11-5-4-6-12(9-11)15-2/h4-6,9-10,14H,3,7H2,1-2H3
InChIKeyAOKANNNLLXETJK-UHFFFAOYSA-N
XLogP3.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-3-methylsulfanylaniline
CID 43191081
3-(3-methylsulfanylanilino)-3-phenylpropanenitrile
CID 62780712
3-[3-(dimethylamino)anilino]pentanenitrile
CID 115377658
2-(3-methylsulfanylanilino)-N-pentan-3-ylpropanamide
CID 43112908
N-(1-methoxypropan-2-yl)-3-methylsulfanylaniline
CID 62534680
2-(3-methylsulfanylanilino)-2-phenylacetonitrile
CID 2732691
2-cyano-N-(3-methylsulfanylphenyl)butanamide
CID 55207141
N-(2-ethylbutyl)-3-methylsulfanylaniline
CID 29289769
3-(2,6-dibromoanilino)pentanenitrile
CID 107599042
3-[(4-methylsulfanylphenyl)methylamino]pentanenitrile
CID 62646048
1-chloro-2-(3-methylsulfanylphenyl)hydrazine
CID 90138602
3-methylsulfanyl-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64630917

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylanilino)pentanenitrile?
The IUPAC name of 3-(3-methylsulfanylanilino)pentanenitrile (CID 43175083) is 3-(3-methylsulfanylanilino)pentanenitrile.
What is the SMILES notation for 3-(3-methylsulfanylanilino)pentanenitrile?
The canonical SMILES for 3-(3-methylsulfanylanilino)pentanenitrile is CCC(CC#N)Nc1cccc(SC)c1.
What is the InChIKey of 3-(3-methylsulfanylanilino)pentanenitrile?
The InChIKey is AOKANNNLLXETJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-3-10(7-8-13)14-11-5-4-6-12(9-11)15-2/h4-6,9-10,14H,3,7H2,1-2H3.
What are the key properties of 3-(3-methylsulfanylanilino)pentanenitrile?
3-(3-methylsulfanylanilino)pentanenitrile has a molecular weight of 220.34 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylanilino)pentanenitrile is sourced from PubChem (CID 43175083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).