2-cyclopropyl-3-(3,4-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile

C15H18F2N2S — CID 63907382

IUPAC2-cyclopropyl-3-(3,4-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)(CSc1ccc(F)c(F)c1)C1CC1
InChIInChI=1S/C15H18F2N2S/c1-2-7-19-15(9-18,11-3-4-11)10-20-12-5-6-13(16)14(17)8-12/h5-6,8,11,19H,2-4,7,10H2,1H3
InChIKeyCXXDMIDXSACJRW-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.73
Rot. Bonds7

About 2-cyclopropyl-3-(3,4-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile

2-cyclopropyl-3-(3,4-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile (PubChem CID 63907382) has the molecular formula C15H18F2N2S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-cyclopropyl-3-(3,4-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-3-(3,4-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile
PubChem CID63907382
Molecular FormulaC15H18F2N2S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-cyclopropyl-3-(3,4-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)(CSc1ccc(F)c(F)c1)C1CC1
InChIInChI=1S/C15H18F2N2S/c1-2-7-19-15(9-18,11-3-4-11)10-20-12-5-6-13(16)14(17)8-12/h5-6,8,11,19H,2-4,7,10H2,1H3
InChIKeyCXXDMIDXSACJRW-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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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(3,4-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile?
The IUPAC name of 2-cyclopropyl-3-(3,4-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile (CID 63907382) is 2-cyclopropyl-3-(3,4-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile.
What is the SMILES notation for 2-cyclopropyl-3-(3,4-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile?
The canonical SMILES for 2-cyclopropyl-3-(3,4-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile is CCCNC(C#N)(CSc1ccc(F)c(F)c1)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(3,4-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile?
The InChIKey is CXXDMIDXSACJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2S/c1-2-7-19-15(9-18,11-3-4-11)10-20-12-5-6-13(16)14(17)8-12/h5-6,8,11,19H,2-4,7,10H2,1H3.
What are the key properties of 2-cyclopropyl-3-(3,4-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile?
2-cyclopropyl-3-(3,4-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-(3,4-difluorophenyl)sulfanyl-2-(propylamino)propanenitrile is sourced from PubChem (CID 63907382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).