2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile

C15H19FN2S — CID 63906351

IUPAC2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C#N)(CSc1ccc(F)cc1)C1CC1
InChIInChI=1S/C15H19FN2S/c1-11(2)18-15(9-17,12-3-4-12)10-19-14-7-5-13(16)6-8-14/h5-8,11-12,18H,3-4,10H2,1-2H3
InChIKeyYDFQGZUXERFFKF-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.59
Rot. Bonds6

About 2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile

2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile (PubChem CID 63906351) has the molecular formula C15H19FN2S and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile
PubChem CID63906351
Molecular FormulaC15H19FN2S
Molecular Weight278.40 g/mol
Exact Mass278.13
IUPAC Name2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C#N)(CSc1ccc(F)cc1)C1CC1
InChIInChI=1S/C15H19FN2S/c1-11(2)18-15(9-17,12-3-4-12)10-19-14-7-5-13(16)6-8-14/h5-8,11-12,18H,3-4,10H2,1-2H3
InChIKeyYDFQGZUXERFFKF-UHFFFAOYSA-N
XLogP3.59
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile (CID 63906351) is 2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile is CC(C)NC(C#N)(CSc1ccc(F)cc1)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile?
The InChIKey is YDFQGZUXERFFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2S/c1-11(2)18-15(9-17,12-3-4-12)10-19-14-7-5-13(16)6-8-14/h5-8,11-12,18H,3-4,10H2,1-2H3.
What are the key properties of 2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile?
2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile has a molecular weight of 278.40 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(4-fluorophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 63906351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).