2-[3-(4-methylphenyl)-3-pyridin-2-ylsulfanylprop-2-enylidene]propanedinitrile

C18H13N3S — CID 4655513

IUPAC2-[3-(4-methylphenyl)-3-pyridin-2-ylsulfanylprop-2-enylidene]propanedinitrile
SMILESCc1ccc(C(=CC=C(C#N)C#N)Sc2ccccn2)cc1
InChIInChI=1S/C18H13N3S/c1-14-5-8-16(9-6-14)17(10-7-15(12-19)13-20)22-18-4-2-3-11-21-18/h2-11H,1H3
InChIKeyDKYWCQUURFCQDN-UHFFFAOYSA-N
MW303.39 g/mol
LogP4.50
Rot. Bonds4

About 2-[3-(4-methylphenyl)-3-pyridin-2-ylsulfanylprop-2-enylidene]propanedinitrile

2-[3-(4-methylphenyl)-3-pyridin-2-ylsulfanylprop-2-enylidene]propanedinitrile (PubChem CID 4655513) has the molecular formula C18H13N3S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-3-pyridin-2-ylsulfanylprop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-3-pyridin-2-ylsulfanylprop-2-enylidene]propanedinitrile
PubChem CID4655513
Molecular FormulaC18H13N3S
Molecular Weight303.39 g/mol
Exact Mass303.08
IUPAC Name2-[3-(4-methylphenyl)-3-pyridin-2-ylsulfanylprop-2-enylidene]propanedinitrile
SMILESCc1ccc(C(=CC=C(C#N)C#N)Sc2ccccn2)cc1
InChIInChI=1S/C18H13N3S/c1-14-5-8-16(9-6-14)17(10-7-15(12-19)13-20)22-18-4-2-3-11-21-18/h2-11H,1H3
InChIKeyDKYWCQUURFCQDN-UHFFFAOYSA-N
XLogP4.50
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[3-(4-methylphenyl)-3-pyridin-2-ylsulfanylprop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[3-(4-methylphenyl)-3-pyridin-2-ylsulfanylprop-2-enylidene]propanedinitrile (CID 4655513) is 2-[3-(4-methylphenyl)-3-pyridin-2-ylsulfanylprop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(4-methylphenyl)-3-pyridin-2-ylsulfanylprop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[3-(4-methylphenyl)-3-pyridin-2-ylsulfanylprop-2-enylidene]propanedinitrile is Cc1ccc(C(=CC=C(C#N)C#N)Sc2ccccn2)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-3-pyridin-2-ylsulfanylprop-2-enylidene]propanedinitrile?
The InChIKey is DKYWCQUURFCQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3S/c1-14-5-8-16(9-6-14)17(10-7-15(12-19)13-20)22-18-4-2-3-11-21-18/h2-11H,1H3.
What are the key properties of 2-[3-(4-methylphenyl)-3-pyridin-2-ylsulfanylprop-2-enylidene]propanedinitrile?
2-[3-(4-methylphenyl)-3-pyridin-2-ylsulfanylprop-2-enylidene]propanedinitrile has a molecular weight of 303.39 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-3-pyridin-2-ylsulfanylprop-2-enylidene]propanedinitrile is sourced from PubChem (CID 4655513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).