2-ethylsulfanyl-6-(pyrrolidin-3-ylamino)benzonitrile

C13H17N3S — CID 113385998

IUPAC2-ethylsulfanyl-6-(pyrrolidin-3-ylamino)benzonitrile
SMILESCCSc1cccc(NC2CCNC2)c1C#N
InChIInChI=1S/C13H17N3S/c1-2-17-13-5-3-4-12(11(13)8-14)16-10-6-7-15-9-10/h3-5,10,15-16H,2,6-7,9H2,1H3
InChIKeyOFCZEKTWAHBNMO-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.44
Rot. Bonds4

About 2-ethylsulfanyl-6-(pyrrolidin-3-ylamino)benzonitrile

2-ethylsulfanyl-6-(pyrrolidin-3-ylamino)benzonitrile (PubChem CID 113385998) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-(pyrrolidin-3-ylamino)benzonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-(pyrrolidin-3-ylamino)benzonitrile
PubChem CID113385998
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name2-ethylsulfanyl-6-(pyrrolidin-3-ylamino)benzonitrile
SMILESCCSc1cccc(NC2CCNC2)c1C#N
InChIInChI=1S/C13H17N3S/c1-2-17-13-5-3-4-12(11(13)8-14)16-10-6-7-15-9-10/h3-5,10,15-16H,2,6-7,9H2,1H3
InChIKeyOFCZEKTWAHBNMO-UHFFFAOYSA-N
XLogP2.44
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethylsulfanyl-6-(piperidin-4-ylamino)benzonitrile
CID 113385991
N-(2-ethylsulfanylphenyl)pyrrolidin-3-amine
CID 79731060
2-[(3,3-dimethylcyclopentyl)amino]-6-ethylsulfanylbenzonitrile
CID 114546570
2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile
CID 106011541
2-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)amino]benzonitrile
CID 113385503
N-(2-methylphenyl)pyrrolidin-3-amine
CID 79725314
2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile
CID 113385947
2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
CID 106246025
2-ethylsulfanyl-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile
CID 104977615
2-ethylsulfanyl-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile
CID 106171261
3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile
CID 124512100
4-methyl-2-(pyrrolidin-3-ylamino)benzonitrile
CID 62381178

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-(pyrrolidin-3-ylamino)benzonitrile?
The IUPAC name of 2-ethylsulfanyl-6-(pyrrolidin-3-ylamino)benzonitrile (CID 113385998) is 2-ethylsulfanyl-6-(pyrrolidin-3-ylamino)benzonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-(pyrrolidin-3-ylamino)benzonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-(pyrrolidin-3-ylamino)benzonitrile is CCSc1cccc(NC2CCNC2)c1C#N.
What is the InChIKey of 2-ethylsulfanyl-6-(pyrrolidin-3-ylamino)benzonitrile?
The InChIKey is OFCZEKTWAHBNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-2-17-13-5-3-4-12(11(13)8-14)16-10-6-7-15-9-10/h3-5,10,15-16H,2,6-7,9H2,1H3.
What are the key properties of 2-ethylsulfanyl-6-(pyrrolidin-3-ylamino)benzonitrile?
2-ethylsulfanyl-6-(pyrrolidin-3-ylamino)benzonitrile has a molecular weight of 247.37 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-(pyrrolidin-3-ylamino)benzonitrile is sourced from PubChem (CID 113385998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).