2-cyclopropyl-2-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]propanenitrile

C16H22N2S — CID 63905591

IUPAC2-cyclopropyl-2-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]propanenitrile
SMILESCCNC(C#N)(CSCc1cccc(C)c1)C1CC1
InChIInChI=1S/C16H22N2S/c1-3-18-16(11-17,15-7-8-15)12-19-10-14-6-4-5-13(2)9-14/h4-6,9,15,18H,3,7-8,10,12H2,1-2H3
InChIKeyZCMGUPHPOZAYPC-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.51
Rot. Bonds7

About 2-cyclopropyl-2-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]propanenitrile

2-cyclopropyl-2-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]propanenitrile (PubChem CID 63905591) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-cyclopropyl-2-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]propanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]propanenitrile
PubChem CID63905591
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name2-cyclopropyl-2-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]propanenitrile
SMILESCCNC(C#N)(CSCc1cccc(C)c1)C1CC1
InChIInChI=1S/C16H22N2S/c1-3-18-16(11-17,15-7-8-15)12-19-10-14-6-4-5-13(2)9-14/h4-6,9,15,18H,3,7-8,10,12H2,1-2H3
InChIKeyZCMGUPHPOZAYPC-UHFFFAOYSA-N
XLogP3.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.51
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-[(3-methylphenyl)methylsulfanyl]propanenitrile?
The IUPAC name of 2-cyclopropyl-2-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]propanenitrile (CID 63905591) is 2-cyclopropyl-2-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]propanenitrile.
What is the SMILES notation for 2-cyclopropyl-2-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]propanenitrile?
The canonical SMILES for 2-cyclopropyl-2-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]propanenitrile is CCNC(C#N)(CSCc1cccc(C)c1)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]propanenitrile?
The InChIKey is ZCMGUPHPOZAYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-3-18-16(11-17,15-7-8-15)12-19-10-14-6-4-5-13(2)9-14/h4-6,9,15,18H,3,7-8,10,12H2,1-2H3.
What are the key properties of 2-cyclopropyl-2-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]propanenitrile?
2-cyclopropyl-2-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]propanenitrile has a molecular weight of 274.43 g/mol, XLogP of 3.51, 7 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-[(3-methylphenyl)methylsulfanyl]propanenitrile is sourced from PubChem (CID 63905591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).