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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Related Compounds

3-benzylsulfanyl-2-cyclopropyl-2-(ethylamino)propanenitrile
CID 63905527
2-cyclopropyl-2-(ethylamino)-3-(furan-2-ylmethylsulfanyl)propanenitrile
CID 63908434
methyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 63920654
2-(cyclopropylamino)-2-methyl-4-[(3-methylphenyl)methylsulfanyl]butanenitrile
CID 62765559
2-cyclopropyl-3-(furan-2-ylmethylsulfanyl)-2-(propylamino)propanenitrile
CID 63908229
2-cyclopropyl-3-(2,6-dimethoxyphenoxy)-2-(ethylamino)propanenitrile
CID 63908192
2-cyclopropyl-3-(2,5-dichlorophenyl)sulfanyl-2-(ethylamino)propanenitrile
CID 63907606
3-[(3-methylphenyl)methylsulfanylmethyl]pentan-3-ol
CID 114496280
2-cyclopropyl-3-(3,5-dimethylphenoxy)-2-(ethylamino)propanenitrile
CID 63907144
methyl 2-(cyclopropylamino)-2-methyl-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 62766075
2-(benzylamino)-2-cyclopropylbutanenitrile
CID 64918670
2-amino-3-[(3-methylphenyl)methylsulfanyl]propanenitrile
CID 62766585

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).