2-[2-cyanoethyl(propan-2-yl)amino]-6-methylsulfanylbenzonitrile

C14H17N3S — CID 113385454

IUPAC2-[2-cyanoethyl(propan-2-yl)amino]-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(N(CCC#N)C(C)C)c1C#N
InChIInChI=1S/C14H17N3S/c1-11(2)17(9-5-8-15)13-6-4-7-14(18-3)12(13)10-16/h4,6-7,11H,5,9H2,1-3H3
InChIKeyPTTXNMHJOYIYLM-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.41
Rot. Bonds5

About 2-[2-cyanoethyl(propan-2-yl)amino]-6-methylsulfanylbenzonitrile

2-[2-cyanoethyl(propan-2-yl)amino]-6-methylsulfanylbenzonitrile (PubChem CID 113385454) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 2-[2-cyanoethyl(propan-2-yl)amino]-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-[2-cyanoethyl(propan-2-yl)amino]-6-methylsulfanylbenzonitrile
PubChem CID113385454
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name2-[2-cyanoethyl(propan-2-yl)amino]-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(N(CCC#N)C(C)C)c1C#N
InChIInChI=1S/C14H17N3S/c1-11(2)17(9-5-8-15)13-6-4-7-14(18-3)12(13)10-16/h4,6-7,11H,5,9H2,1-3H3
InChIKeyPTTXNMHJOYIYLM-UHFFFAOYSA-N
XLogP3.41
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile
CID 79513656
3-(3-amino-2-methyl-N-propan-2-ylanilino)propanenitrile
CID 63063256
2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide
CID 112674800
2-[butan-2-yl(ethyl)amino]-6-fluorobenzonitrile
CID 79512921
2-[2-hydroxyethyl(2-methoxyethyl)amino]-6-methylsulfanylbenzonitrile
CID 113467758
2-[1-(dimethylamino)propan-2-yl-ethylamino]-6-fluorobenzonitrile
CID 103188867
2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile
CID 106034792
3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile
CID 63372555
3-[2-(chloromethyl)-4-fluoro-N-propan-2-ylanilino]propanenitrile
CID 54996285
2-(3-methylbutan-2-ylsulfanyl)-6-methylsulfanylbenzonitrile
CID 107749319
3-[cinnolin-4-yl(propan-2-yl)amino]propanenitrile
CID 55212208
3-[3-fluoro-2-(1-hydroxyethyl)-N-methylanilino]propanenitrile
CID 43506029

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyanoethyl(propan-2-yl)amino]-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-[2-cyanoethyl(propan-2-yl)amino]-6-methylsulfanylbenzonitrile (CID 113385454) is 2-[2-cyanoethyl(propan-2-yl)amino]-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-[2-cyanoethyl(propan-2-yl)amino]-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-[2-cyanoethyl(propan-2-yl)amino]-6-methylsulfanylbenzonitrile is CSc1cccc(N(CCC#N)C(C)C)c1C#N.
What is the InChIKey of 2-[2-cyanoethyl(propan-2-yl)amino]-6-methylsulfanylbenzonitrile?
The InChIKey is PTTXNMHJOYIYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-11(2)17(9-5-8-15)13-6-4-7-14(18-3)12(13)10-16/h4,6-7,11H,5,9H2,1-3H3.
What are the key properties of 2-[2-cyanoethyl(propan-2-yl)amino]-6-methylsulfanylbenzonitrile?
2-[2-cyanoethyl(propan-2-yl)amino]-6-methylsulfanylbenzonitrile has a molecular weight of 259.38 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyanoethyl(propan-2-yl)amino]-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 113385454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).