3-amino-3-methylsulfanylpropanenitrile;butane;[2-methyl-4-(4-methylphenyl)phenyl] acetate

C24H34N2O2S — CID 171841202

IUPAC3-amino-3-methylsulfanylpropanenitrile;butane;[2-methyl-4-(4-methylphenyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(C)cc2)cc1C.CCCC.CSC(N)CC#N
InChIInChI=1S/C16H16O2.C4H8N2S.C4H10/c1-11-4-6-14(7-5-11)15-8-9-16(12(2)10-15)18-13(3)17;1-7-4(6)2-3-5;1-3-4-2/h4-10H,1-3H3;4H,2,6H2,1H3;3-4H2,1-2H3
InChIKeyABXVBYQUKVEVGG-UHFFFAOYSA-N
MW414.62 g/mol
LogP6.25
Rot. Bonds5

About 3-amino-3-methylsulfanylpropanenitrile;butane;[2-methyl-4-(4-methylphenyl)phenyl] acetate

3-amino-3-methylsulfanylpropanenitrile;butane;[2-methyl-4-(4-methylphenyl)phenyl] acetate (PubChem CID 171841202) has the molecular formula C24H34N2O2S and a molecular weight of 414.62 g/mol. Its IUPAC name is 3-amino-3-methylsulfanylpropanenitrile;butane;[2-methyl-4-(4-methylphenyl)phenyl] acetate.

Molecular Properties

Compound Name3-amino-3-methylsulfanylpropanenitrile;butane;[2-methyl-4-(4-methylphenyl)phenyl] acetate
PubChem CID171841202
Molecular FormulaC24H34N2O2S
Molecular Weight414.62 g/mol
Exact Mass414.23
IUPAC Name3-amino-3-methylsulfanylpropanenitrile;butane;[2-methyl-4-(4-methylphenyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(C)cc2)cc1C.CCCC.CSC(N)CC#N
InChIInChI=1S/C16H16O2.C4H8N2S.C4H10/c1-11-4-6-14(7-5-11)15-8-9-16(12(2)10-15)18-13(3)17;1-7-4(6)2-3-5;1-3-4-2/h4-10H,1-3H3;4H,2,6H2,1H3;3-4H2,1-2H3
InChIKeyABXVBYQUKVEVGG-UHFFFAOYSA-N
XLogP6.25
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.62
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-butan-2-yl-4-(4-methylphenyl)phenyl] acetate
CID 166105483
[4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate
CID 171260177
[4-(4-acetyloxy-3-aminophenyl)-2-aminophenyl] acetate
CID 172815309
[4-[4-[3-[4-(4-methoxy-3-methylphenyl)phenoxy]phenoxy]phenyl]-2-methylphenyl] acetate
CID 126759741
1-ethoxy-2-methyl-4-(4-methylphenyl)benzene
CID 59737736
[4-methyl-2-[1-(4-methylphenyl)-5-oxohex-1-yn-3-yl]phenyl] acetate
CID 122218912
(2,4-dimethylphenyl) 2-methylbutanoate
CID 20826576
3-amino-3-methylsulfanylpropanenitrile;5-(3-fluoro-4-methylphenyl)-3-(trihydroxymethyl)-1,3-benzoxazol-2-one
CID 170754561
(2-methyl-4-thiophen-2-ylphenyl) acetate
CID 174371049
(2,4-diphenylphenyl) acetate
CID 57057849
ethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate
CID 118648324
(2,4-dimethylphenyl) 3-aminopropanoate
CID 82112021

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methylsulfanylpropanenitrile;butane;[2-methyl-4-(4-methylphenyl)phenyl] acetate?
The IUPAC name of 3-amino-3-methylsulfanylpropanenitrile;butane;[2-methyl-4-(4-methylphenyl)phenyl] acetate (CID 171841202) is 3-amino-3-methylsulfanylpropanenitrile;butane;[2-methyl-4-(4-methylphenyl)phenyl] acetate.
What is the SMILES notation for 3-amino-3-methylsulfanylpropanenitrile;butane;[2-methyl-4-(4-methylphenyl)phenyl] acetate?
The canonical SMILES for 3-amino-3-methylsulfanylpropanenitrile;butane;[2-methyl-4-(4-methylphenyl)phenyl] acetate is CC(=O)Oc1ccc(-c2ccc(C)cc2)cc1C.CCCC.CSC(N)CC#N.
What is the InChIKey of 3-amino-3-methylsulfanylpropanenitrile;butane;[2-methyl-4-(4-methylphenyl)phenyl] acetate?
The InChIKey is ABXVBYQUKVEVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2.C4H8N2S.C4H10/c1-11-4-6-14(7-5-11)15-8-9-16(12(2)10-15)18-13(3)17;1-7-4(6)2-3-5;1-3-4-2/h4-10H,1-3H3;4H,2,6H2,1H3;3-4H2,1-2H3.
What are the key properties of 3-amino-3-methylsulfanylpropanenitrile;butane;[2-methyl-4-(4-methylphenyl)phenyl] acetate?
3-amino-3-methylsulfanylpropanenitrile;butane;[2-methyl-4-(4-methylphenyl)phenyl] acetate has a molecular weight of 414.62 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methylsulfanylpropanenitrile;butane;[2-methyl-4-(4-methylphenyl)phenyl] acetate is sourced from PubChem (CID 171841202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).