2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile

C15H18F2N2S — CID 63905556

IUPAC2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)(CSc1cc(F)ccc1F)C1CC1
InChIInChI=1S/C15H18F2N2S/c1-2-7-19-15(9-18,11-3-4-11)10-20-14-8-12(16)5-6-13(14)17/h5-6,8,11,19H,2-4,7,10H2,1H3
InChIKeyZLIYAGBSSBYGKX-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.73
Rot. Bonds7

About 2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile

2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile (PubChem CID 63905556) has the molecular formula C15H18F2N2S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile
PubChem CID63905556
Molecular FormulaC15H18F2N2S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)(CSc1cc(F)ccc1F)C1CC1
InChIInChI=1S/C15H18F2N2S/c1-2-7-19-15(9-18,11-3-4-11)10-20-14-8-12(16)5-6-13(14)17/h5-6,8,11,19H,2-4,7,10H2,1H3
InChIKeyZLIYAGBSSBYGKX-UHFFFAOYSA-N
XLogP3.73
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-2-(cyclopropylamino)-3-(2-fluorophenyl)sulfanylpropanenitrile
CID 63908036
2-cyclopropyl-3-(2,5-dimethylphenyl)sulfanyl-2-(methylamino)propanenitrile
CID 63908530
5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanenitrile
CID 106805243
2-(2,5-difluorophenyl)sulfanyl-N-propylcyclooctan-1-amine
CID 64648677
2-cyclopropyl-3-(2-methoxyphenoxy)-2-(propylamino)propanenitrile
CID 63906303
5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile
CID 65257227
2-cyclopropyl-3-methoxy-2-(propylamino)propanenitrile
CID 63907134
4-(2,5-difluorophenyl)sulfanyl-N-propylbutan-2-amine
CID 64649454
2-cyclopropyl-2-(propylamino)-3-(2,4,6-trimethylphenoxy)propanenitrile
CID 63906313
2-cyclopropyl-3-(2-methoxy-N-methylanilino)-2-(propylamino)propanenitrile
CID 63914238
4-cyclopentyl-1-(2,5-difluorophenyl)-N-propylbutan-2-amine
CID 115809797
2-cyclopropyl-3-(2,5-difluorophenyl)-2-methyl-N-propylpropan-1-amine
CID 83159508

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile?
The IUPAC name of 2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile (CID 63905556) is 2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile.
What is the SMILES notation for 2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile?
The canonical SMILES for 2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile is CCCNC(C#N)(CSc1cc(F)ccc1F)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile?
The InChIKey is ZLIYAGBSSBYGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2S/c1-2-7-19-15(9-18,11-3-4-11)10-20-14-8-12(16)5-6-13(14)17/h5-6,8,11,19H,2-4,7,10H2,1H3.
What are the key properties of 2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile?
2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile has a molecular weight of 296.39 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile is sourced from PubChem (CID 63905556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).