2-(cyclopropylamino)-4-(2-fluorophenyl)sulfanylbutanenitrile

C13H15FN2S — CID 55143351

IUPAC2-(cyclopropylamino)-4-(2-fluorophenyl)sulfanylbutanenitrile
SMILESN#CC(CCSc1ccccc1F)NC1CC1
InChIInChI=1S/C13H15FN2S/c14-12-3-1-2-4-13(12)17-8-7-11(9-15)16-10-5-6-10/h1-4,10-11,16H,5-8H2
InChIKeyQDZLBQCXQRCFTP-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.95
Rot. Bonds6

About 2-(cyclopropylamino)-4-(2-fluorophenyl)sulfanylbutanenitrile

2-(cyclopropylamino)-4-(2-fluorophenyl)sulfanylbutanenitrile (PubChem CID 55143351) has the molecular formula C13H15FN2S and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(2-fluorophenyl)sulfanylbutanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(2-fluorophenyl)sulfanylbutanenitrile
PubChem CID55143351
Molecular FormulaC13H15FN2S
Molecular Weight250.34 g/mol
Exact Mass250.09
IUPAC Name2-(cyclopropylamino)-4-(2-fluorophenyl)sulfanylbutanenitrile
SMILESN#CC(CCSc1ccccc1F)NC1CC1
InChIInChI=1S/C13H15FN2S/c14-12-3-1-2-4-13(12)17-8-7-11(9-15)16-10-5-6-10/h1-4,10-11,16H,5-8H2
InChIKeyQDZLBQCXQRCFTP-UHFFFAOYSA-N
XLogP2.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-(2-fluorophenyl)sulfanylbutanenitrile?
The IUPAC name of 2-(cyclopropylamino)-4-(2-fluorophenyl)sulfanylbutanenitrile (CID 55143351) is 2-(cyclopropylamino)-4-(2-fluorophenyl)sulfanylbutanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-4-(2-fluorophenyl)sulfanylbutanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-4-(2-fluorophenyl)sulfanylbutanenitrile is N#CC(CCSc1ccccc1F)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-4-(2-fluorophenyl)sulfanylbutanenitrile?
The InChIKey is QDZLBQCXQRCFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2S/c14-12-3-1-2-4-13(12)17-8-7-11(9-15)16-10-5-6-10/h1-4,10-11,16H,5-8H2.
What are the key properties of 2-(cyclopropylamino)-4-(2-fluorophenyl)sulfanylbutanenitrile?
2-(cyclopropylamino)-4-(2-fluorophenyl)sulfanylbutanenitrile has a molecular weight of 250.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-(2-fluorophenyl)sulfanylbutanenitrile is sourced from PubChem (CID 55143351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).