2-[(E)-3-(dimethylamino)-1-[2-(dimethylamino)phenyl]-3-methylsulfanylprop-2-enylidene]propanedinitrile

C17H20N4S — CID 10852613

IUPAC2-[(E)-3-(dimethylamino)-1-[2-(dimethylamino)phenyl]-3-methylsulfanylprop-2-enylidene]propanedinitrile
SMILESCS/C(=C/C(=C(C#N)C#N)c1ccccc1N(C)C)N(C)C
InChIInChI=1S/C17H20N4S/c1-20(2)16-9-7-6-8-14(16)15(13(11-18)12-19)10-17(22-5)21(3)4/h6-10H,1-5H3/b17-10+
InChIKeyZFWRYUSMIFJPJT-LICLKQGHSA-N
MW312.44 g/mol
LogP3.32
Rot. Bonds5

About 2-[(E)-3-(dimethylamino)-1-[2-(dimethylamino)phenyl]-3-methylsulfanylprop-2-enylidene]propanedinitrile

2-[(E)-3-(dimethylamino)-1-[2-(dimethylamino)phenyl]-3-methylsulfanylprop-2-enylidene]propanedinitrile (PubChem CID 10852613) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-[(E)-3-(dimethylamino)-1-[2-(dimethylamino)phenyl]-3-methylsulfanylprop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-(dimethylamino)-1-[2-(dimethylamino)phenyl]-3-methylsulfanylprop-2-enylidene]propanedinitrile
PubChem CID10852613
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name2-[(E)-3-(dimethylamino)-1-[2-(dimethylamino)phenyl]-3-methylsulfanylprop-2-enylidene]propanedinitrile
SMILESCS/C(=C/C(=C(C#N)C#N)c1ccccc1N(C)C)N(C)C
InChIInChI=1S/C17H20N4S/c1-20(2)16-9-7-6-8-14(16)15(13(11-18)12-19)10-17(22-5)21(3)4/h6-10H,1-5H3/b17-10+
InChIKeyZFWRYUSMIFJPJT-LICLKQGHSA-N
XLogP3.32
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(dimethylamino)-1-[2-(dimethylamino)phenyl]-3-methylsulfanylprop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-(dimethylamino)-1-[2-(dimethylamino)phenyl]-3-methylsulfanylprop-2-enylidene]propanedinitrile (CID 10852613) is 2-[(E)-3-(dimethylamino)-1-[2-(dimethylamino)phenyl]-3-methylsulfanylprop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-(dimethylamino)-1-[2-(dimethylamino)phenyl]-3-methylsulfanylprop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-(dimethylamino)-1-[2-(dimethylamino)phenyl]-3-methylsulfanylprop-2-enylidene]propanedinitrile is CS/C(=C/C(=C(C#N)C#N)c1ccccc1N(C)C)N(C)C.
What is the InChIKey of 2-[(E)-3-(dimethylamino)-1-[2-(dimethylamino)phenyl]-3-methylsulfanylprop-2-enylidene]propanedinitrile?
The InChIKey is ZFWRYUSMIFJPJT-LICLKQGHSA-N. The full InChI is InChI=1S/C17H20N4S/c1-20(2)16-9-7-6-8-14(16)15(13(11-18)12-19)10-17(22-5)21(3)4/h6-10H,1-5H3/b17-10+.
What are the key properties of 2-[(E)-3-(dimethylamino)-1-[2-(dimethylamino)phenyl]-3-methylsulfanylprop-2-enylidene]propanedinitrile?
2-[(E)-3-(dimethylamino)-1-[2-(dimethylamino)phenyl]-3-methylsulfanylprop-2-enylidene]propanedinitrile has a molecular weight of 312.44 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(dimethylamino)-1-[2-(dimethylamino)phenyl]-3-methylsulfanylprop-2-enylidene]propanedinitrile is sourced from PubChem (CID 10852613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).