2-[(3-methylpyrrolidin-3-yl)amino]-6-methylsulfanylbenzonitrile

C13H17N3S — CID 107425517

IUPAC2-[(3-methylpyrrolidin-3-yl)amino]-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(NC2(C)CCNC2)c1C#N
InChIInChI=1S/C13H17N3S/c1-13(6-7-15-9-13)16-11-4-3-5-12(17-2)10(11)8-14/h3-5,15-16H,6-7,9H2,1-2H3
InChIKeyCHFMLHOMZYJHAE-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.44
Rot. Bonds3

About 2-[(3-methylpyrrolidin-3-yl)amino]-6-methylsulfanylbenzonitrile

2-[(3-methylpyrrolidin-3-yl)amino]-6-methylsulfanylbenzonitrile (PubChem CID 107425517) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 2-[(3-methylpyrrolidin-3-yl)amino]-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-[(3-methylpyrrolidin-3-yl)amino]-6-methylsulfanylbenzonitrile
PubChem CID107425517
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name2-[(3-methylpyrrolidin-3-yl)amino]-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(NC2(C)CCNC2)c1C#N
InChIInChI=1S/C13H17N3S/c1-13(6-7-15-9-13)16-11-4-3-5-12(17-2)10(11)8-14/h3-5,15-16H,6-7,9H2,1-2H3
InChIKeyCHFMLHOMZYJHAE-UHFFFAOYSA-N
XLogP2.44
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylpyrrolidin-3-yl)amino]-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-[(3-methylpyrrolidin-3-yl)amino]-6-methylsulfanylbenzonitrile (CID 107425517) is 2-[(3-methylpyrrolidin-3-yl)amino]-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-[(3-methylpyrrolidin-3-yl)amino]-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-[(3-methylpyrrolidin-3-yl)amino]-6-methylsulfanylbenzonitrile is CSc1cccc(NC2(C)CCNC2)c1C#N.
What is the InChIKey of 2-[(3-methylpyrrolidin-3-yl)amino]-6-methylsulfanylbenzonitrile?
The InChIKey is CHFMLHOMZYJHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-13(6-7-15-9-13)16-11-4-3-5-12(17-2)10(11)8-14/h3-5,15-16H,6-7,9H2,1-2H3.
What are the key properties of 2-[(3-methylpyrrolidin-3-yl)amino]-6-methylsulfanylbenzonitrile?
2-[(3-methylpyrrolidin-3-yl)amino]-6-methylsulfanylbenzonitrile has a molecular weight of 247.37 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylpyrrolidin-3-yl)amino]-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 107425517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).