2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile

C15H18F2N2S — CID 63906158

IUPAC2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C#N)(CSc1cc(F)ccc1F)C1CC1
InChIInChI=1S/C15H18F2N2S/c1-10(2)19-15(8-18,11-3-4-11)9-20-14-7-12(16)5-6-13(14)17/h5-7,10-11,19H,3-4,9H2,1-2H3
InChIKeyUBUCQXVOSHETQJ-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.73
Rot. Bonds6

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

2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile (PubChem CID 63906158) 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-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile
PubChem CID63906158
Molecular FormulaC15H18F2N2S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C#N)(CSc1cc(F)ccc1F)C1CC1
InChIInChI=1S/C15H18F2N2S/c1-10(2)19-15(8-18,11-3-4-11)9-20-14-7-12(16)5-6-13(14)17/h5-7,10-11,19H,3-4,9H2,1-2H3
InChIKeyUBUCQXVOSHETQJ-UHFFFAOYSA-N
XLogP3.73
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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-(2,5-difluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile (CID 63906158) is 2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile is CC(C)NC(C#N)(CSc1cc(F)ccc1F)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile?
The InChIKey is UBUCQXVOSHETQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2S/c1-10(2)19-15(8-18,11-3-4-11)9-20-14-7-12(16)5-6-13(14)17/h5-7,10-11,19H,3-4,9H2,1-2H3.
What are the key properties of 2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile?
2-cyclopropyl-3-(2,5-difluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile has a molecular weight of 296.39 g/mol, XLogP of 3.73, 6 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-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 63906158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).