2-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)benzonitrile

C13H17N3S — CID 113385999

IUPAC2-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)benzonitrile
SMILESCSc1cccc(NCC2CCCN2)c1C#N
InChIInChI=1S/C13H17N3S/c1-17-13-6-2-5-12(11(13)8-14)16-9-10-4-3-7-15-10/h2,5-6,10,15-16H,3-4,7,9H2,1H3
InChIKeyAWCZWYIBCFWRTO-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.44
Rot. Bonds4

About 2-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)benzonitrile

2-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)benzonitrile (PubChem CID 113385999) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 2-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)benzonitrile
PubChem CID113385999
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name2-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)benzonitrile
SMILESCSc1cccc(NCC2CCCN2)c1C#N
InChIInChI=1S/C13H17N3S/c1-17-13-6-2-5-12(11(13)8-14)16-9-10-4-3-7-15-10/h2,5-6,10,15-16H,3-4,7,9H2,1H3
InChIKeyAWCZWYIBCFWRTO-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-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106637178
2-methylsulfanyl-6-(thiolan-2-ylmethylamino)benzonitrile
CID 113385606
2-chloro-6-(piperidin-2-ylmethylamino)benzonitrile
CID 62497677
2-fluoro-6-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
CID 104972838
2-[butyl(pyrrolidin-2-ylmethyl)amino]-6-methylsulfanylbenzonitrile
CID 106620311
2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile
CID 114794369
2-[2-(cyclopenten-1-yl)ethylamino]-6-methylsulfanylbenzonitrile
CID 106173597
2-[(2-fluoro-6-methylsulfanylphenyl)methyl]pyrrolidine
CID 117324200
2-methyl-6-(1-piperidin-2-ylpropan-2-ylamino)benzonitrile
CID 107803271
2-methylsulfanyl-6-(thiophen-2-ylmethylamino)benzonitrile
CID 113385489
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile
CID 114149581
2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile
CID 106261258

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)benzonitrile?
The IUPAC name of 2-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)benzonitrile (CID 113385999) is 2-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)benzonitrile?
The canonical SMILES for 2-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)benzonitrile is CSc1cccc(NCC2CCCN2)c1C#N.
What is the InChIKey of 2-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)benzonitrile?
The InChIKey is AWCZWYIBCFWRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-17-13-6-2-5-12(11(13)8-14)16-9-10-4-3-7-15-10/h2,5-6,10,15-16H,3-4,7,9H2,1H3.
What are the key properties of 2-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)benzonitrile?
2-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)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-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 113385999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).