2-cyclopropyl-2-(ethylamino)-3-(4-fluorophenyl)sulfanylpropanenitrile

C14H17FN2S — CID 63906349

IUPAC2-cyclopropyl-2-(ethylamino)-3-(4-fluorophenyl)sulfanylpropanenitrile
SMILESCCNC(C#N)(CSc1ccc(F)cc1)C1CC1
InChIInChI=1S/C14H17FN2S/c1-2-17-14(9-16,11-3-4-11)10-18-13-7-5-12(15)6-8-13/h5-8,11,17H,2-4,10H2,1H3
InChIKeyJAGHJORUGPZGDX-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.20
Rot. Bonds6

About 2-cyclopropyl-2-(ethylamino)-3-(4-fluorophenyl)sulfanylpropanenitrile

2-cyclopropyl-2-(ethylamino)-3-(4-fluorophenyl)sulfanylpropanenitrile (PubChem CID 63906349) has the molecular formula C14H17FN2S and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-cyclopropyl-2-(ethylamino)-3-(4-fluorophenyl)sulfanylpropanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-(ethylamino)-3-(4-fluorophenyl)sulfanylpropanenitrile
PubChem CID63906349
Molecular FormulaC14H17FN2S
Molecular Weight264.37 g/mol
Exact Mass264.11
IUPAC Name2-cyclopropyl-2-(ethylamino)-3-(4-fluorophenyl)sulfanylpropanenitrile
SMILESCCNC(C#N)(CSc1ccc(F)cc1)C1CC1
InChIInChI=1S/C14H17FN2S/c1-2-17-14(9-16,11-3-4-11)10-18-13-7-5-12(15)6-8-13/h5-8,11,17H,2-4,10H2,1H3
InChIKeyJAGHJORUGPZGDX-UHFFFAOYSA-N
XLogP3.20
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(ethylamino)-3-(4-fluorophenyl)sulfanylpropanenitrile?
The IUPAC name of 2-cyclopropyl-2-(ethylamino)-3-(4-fluorophenyl)sulfanylpropanenitrile (CID 63906349) is 2-cyclopropyl-2-(ethylamino)-3-(4-fluorophenyl)sulfanylpropanenitrile.
What is the SMILES notation for 2-cyclopropyl-2-(ethylamino)-3-(4-fluorophenyl)sulfanylpropanenitrile?
The canonical SMILES for 2-cyclopropyl-2-(ethylamino)-3-(4-fluorophenyl)sulfanylpropanenitrile is CCNC(C#N)(CSc1ccc(F)cc1)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(ethylamino)-3-(4-fluorophenyl)sulfanylpropanenitrile?
The InChIKey is JAGHJORUGPZGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2S/c1-2-17-14(9-16,11-3-4-11)10-18-13-7-5-12(15)6-8-13/h5-8,11,17H,2-4,10H2,1H3.
What are the key properties of 2-cyclopropyl-2-(ethylamino)-3-(4-fluorophenyl)sulfanylpropanenitrile?
2-cyclopropyl-2-(ethylamino)-3-(4-fluorophenyl)sulfanylpropanenitrile has a molecular weight of 264.37 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(ethylamino)-3-(4-fluorophenyl)sulfanylpropanenitrile is sourced from PubChem (CID 63906349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).