2-[(Z)-3-[benzyl(methyl)amino]-3-methylsulfanyl-1-phenylprop-2-enylidene]propanedinitrile

C21H19N3S — CID 101163409

IUPAC2-[(Z)-3-[benzyl(methyl)amino]-3-methylsulfanyl-1-phenylprop-2-enylidene]propanedinitrile
SMILESCS/C(=C\C(=C(C#N)C#N)c1ccccc1)N(C)Cc1ccccc1
InChIInChI=1S/C21H19N3S/c1-24(16-17-9-5-3-6-10-17)21(25-2)13-20(19(14-22)15-23)18-11-7-4-8-12-18/h3-13H,16H2,1-2H3/b21-13-
InChIKeyKZGOJXPVSIRNGX-BKUYFWCQSA-N
MW345.47 g/mol
LogP4.82
Rot. Bonds6

About 2-[(Z)-3-[benzyl(methyl)amino]-3-methylsulfanyl-1-phenylprop-2-enylidene]propanedinitrile

2-[(Z)-3-[benzyl(methyl)amino]-3-methylsulfanyl-1-phenylprop-2-enylidene]propanedinitrile (PubChem CID 101163409) has the molecular formula C21H19N3S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[(Z)-3-[benzyl(methyl)amino]-3-methylsulfanyl-1-phenylprop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(Z)-3-[benzyl(methyl)amino]-3-methylsulfanyl-1-phenylprop-2-enylidene]propanedinitrile
PubChem CID101163409
Molecular FormulaC21H19N3S
Molecular Weight345.47 g/mol
Exact Mass345.13
IUPAC Name2-[(Z)-3-[benzyl(methyl)amino]-3-methylsulfanyl-1-phenylprop-2-enylidene]propanedinitrile
SMILESCS/C(=C\C(=C(C#N)C#N)c1ccccc1)N(C)Cc1ccccc1
InChIInChI=1S/C21H19N3S/c1-24(16-17-9-5-3-6-10-17)21(25-2)13-20(19(14-22)15-23)18-11-7-4-8-12-18/h3-13H,16H2,1-2H3/b21-13-
InChIKeyKZGOJXPVSIRNGX-BKUYFWCQSA-N
XLogP4.82
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(Z)-3-[benzyl(methyl)amino]-3-methylsulfanyl-1-phenylprop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(Z)-3-[benzyl(methyl)amino]-3-methylsulfanyl-1-phenylprop-2-enylidene]propanedinitrile (CID 101163409) is 2-[(Z)-3-[benzyl(methyl)amino]-3-methylsulfanyl-1-phenylprop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(Z)-3-[benzyl(methyl)amino]-3-methylsulfanyl-1-phenylprop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(Z)-3-[benzyl(methyl)amino]-3-methylsulfanyl-1-phenylprop-2-enylidene]propanedinitrile is CS/C(=C\C(=C(C#N)C#N)c1ccccc1)N(C)Cc1ccccc1.
What is the InChIKey of 2-[(Z)-3-[benzyl(methyl)amino]-3-methylsulfanyl-1-phenylprop-2-enylidene]propanedinitrile?
The InChIKey is KZGOJXPVSIRNGX-BKUYFWCQSA-N. The full InChI is InChI=1S/C21H19N3S/c1-24(16-17-9-5-3-6-10-17)21(25-2)13-20(19(14-22)15-23)18-11-7-4-8-12-18/h3-13H,16H2,1-2H3/b21-13-.
What are the key properties of 2-[(Z)-3-[benzyl(methyl)amino]-3-methylsulfanyl-1-phenylprop-2-enylidene]propanedinitrile?
2-[(Z)-3-[benzyl(methyl)amino]-3-methylsulfanyl-1-phenylprop-2-enylidene]propanedinitrile has a molecular weight of 345.47 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-[benzyl(methyl)amino]-3-methylsulfanyl-1-phenylprop-2-enylidene]propanedinitrile is sourced from PubChem (CID 101163409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).